iterations/neb0_image09_iter236_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.570 0.451 0.404- 6 1.64 8 1.64
3 0.323 0.350 0.676- 7 1.64 5 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.556- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.914 0.432- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.281 0.858 0.468- 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)
0.472214520 0.215103340 0.494016300
0.570057420 0.451296010 0.404271290
0.322511810 0.349666520 0.676044360
0.375534290 0.579476760 0.542823070
0.333453430 0.215001800 0.581702850
0.606416520 0.296480850 0.445250340
0.300303320 0.512565270 0.672788700
0.511641640 0.597184710 0.452364500
0.334324690 0.096906070 0.671628970
0.218908430 0.211086710 0.486463210
0.659039380 0.228500320 0.324366450
0.705709700 0.297214700 0.556429560
0.155536520 0.543085830 0.659494660
0.357808900 0.567413060 0.798392290
0.316182560 0.913812360 0.432061190
0.474905840 0.673197060 0.330845310
0.614646270 0.666588300 0.534206550
0.280890890 0.857938280 0.467908020
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)
0.47221452 0.21510334 0.49401630
0.57005742 0.45129601 0.40427129
0.32251181 0.34966652 0.67604436
0.37553429 0.57947676 0.54282307
0.33345343 0.21500180 0.58170285
0.60641652 0.29648085 0.44525034
0.30030332 0.51256527 0.67278870
0.51164164 0.59718471 0.45236450
0.33432469 0.09690607 0.67162897
0.21890843 0.21108671 0.48646321
0.65903938 0.22850032 0.32436645
0.70570970 0.29721470 0.55642956
0.15553652 0.54308583 0.65949466
0.35780890 0.56741306 0.79839229
0.31618256 0.91381236 0.43206119
0.47490584 0.67319706 0.33084531
0.61464627 0.66658830 0.53420655
0.28089089 0.85793828 0.46790802
position of ions in cartesian coordinates (Angst):
4.72214520 2.15103340 4.94016300
5.70057420 4.51296010 4.04271290
3.22511810 3.49666520 6.76044360
3.75534290 5.79476760 5.42823070
3.33453430 2.15001800 5.81702850
6.06416520 2.96480850 4.45250340
3.00303320 5.12565270 6.72788700
5.11641640 5.97184710 4.52364500
3.34324690 0.96906070 6.71628970
2.18908430 2.11086710 4.86463210
6.59039380 2.28500320 3.24366450
7.05709700 2.97214700 5.56429560
1.55536520 5.43085830 6.59494660
3.57808900 5.67413060 7.98392290
3.16182560 9.13812360 4.32061190
4.74905840 6.73197060 3.30845310
6.14646270 6.66588300 5.34206550
2.80890890 8.57938280 4.67908020
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4060 (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) : 0.3741285E+03 (-0.1428189E+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 = 1067.00931861
-Hartree energ DENC = -2858.32572479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05551512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02027758
eigenvalues EBANDS = -267.35565459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.12854991 eV
energy without entropy = 374.10827233 energy(sigma->0) = 374.12179072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708291E+03 (-0.3582088E+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 = 1067.00931861
-Hartree energ DENC = -2858.32572479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05551512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146921
eigenvalues EBANDS = -638.16596932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29942682 eV
energy without entropy = 3.29795761 energy(sigma->0) = 3.29893708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000477E+03 (-0.9971792E+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 = 1067.00931861
-Hartree energ DENC = -2858.32572479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05551512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446733
eigenvalues EBANDS = -738.22662108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74822682 eV
energy without entropy = -96.76269415 energy(sigma->0) = -96.75304926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529833E+01 (-0.4519196E+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 = 1067.00931861
-Hartree energ DENC = -2858.32572479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05551512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01795600
eigenvalues EBANDS = -742.75994239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27805946 eV
energy without entropy = -101.29601546 energy(sigma->0) = -101.28404480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8871733E-01 (-0.8867769E-01)
number of electron 49.9999922 magnetization
augmentation part 2.7017223 magnetization
Broyden mixing:
rms(total) = 0.22714E+01 rms(broyden)= 0.22705E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -2858.32572479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05551512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01759996
eigenvalues EBANDS = -742.84830368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36677680 eV
energy without entropy = -101.38437675 energy(sigma->0) = -101.37264345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8682221E+01 (-0.3097826E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1325979 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -2960.40061677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90359131
PAW double counting = 3157.92824893 -3096.32367458
entropy T*S EENTRO = 0.01783824
eigenvalues EBANDS = -637.45441290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68455596 eV
energy without entropy = -92.70239420 energy(sigma->0) = -92.69050204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8727319E+00 (-0.1717663E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0470365 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47956E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1129 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -2986.76744377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08928146
PAW double counting = 4876.32899152 -4814.85004157
entropy T*S EENTRO = 0.01556872
eigenvalues EBANDS = -612.27265018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81182402 eV
energy without entropy = -91.82739275 energy(sigma->0) = -91.81701360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3765458E+00 (-0.5460331E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0657033 magnetization
Broyden mixing:
rms(total) = 0.16227E+00 rms(broyden)= 0.16226E+00
rms(prec ) = 0.22106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1937 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3002.41802854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39928465
PAW double counting = 5649.61318927 -5588.14754866
entropy T*S EENTRO = 0.01418018
eigenvalues EBANDS = -597.54082491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43527821 eV
energy without entropy = -91.44945839 energy(sigma->0) = -91.44000494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078996E-01 (-0.1318190E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0679761 magnetization
Broyden mixing:
rms(total) = 0.42264E-01 rms(broyden)= 0.42243E-01
rms(prec ) = 0.84968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.4299 1.0969 1.0969 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3018.11271464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40210059
PAW double counting = 5949.77580348 -5888.36331390
entropy T*S EENTRO = 0.01416366
eigenvalues EBANDS = -582.71499725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35448825 eV
energy without entropy = -91.36865191 energy(sigma->0) = -91.35920947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8148720E-02 (-0.4416391E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0573370 magnetization
Broyden mixing:
rms(total) = 0.30020E-01 rms(broyden)= 0.30008E-01
rms(prec ) = 0.52878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
2.4765 2.4765 0.9464 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3027.89804221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78711723
PAW double counting = 5962.23882568 -5900.84154009
entropy T*S EENTRO = 0.01453582
eigenvalues EBANDS = -573.29170577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34633953 eV
energy without entropy = -91.36087535 energy(sigma->0) = -91.35118481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4409474E-02 (-0.1205155E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0643119 magnetization
Broyden mixing:
rms(total) = 0.13426E-01 rms(broyden)= 0.13418E-01
rms(prec ) = 0.29243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.7986 1.9419 1.9419 0.9485 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3029.15246398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69982270
PAW double counting = 5884.83684105 -5823.39371016
entropy T*S EENTRO = 0.01447559
eigenvalues EBANDS = -572.00018401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35074901 eV
energy without entropy = -91.36522460 energy(sigma->0) = -91.35557420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3213691E-02 (-0.2858154E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0648400 magnetization
Broyden mixing:
rms(total) = 0.10825E-01 rms(broyden)= 0.10824E-01
rms(prec ) = 0.18984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
3.5173 2.5168 2.0378 1.1477 1.1477 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3032.15615463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79779192
PAW double counting = 5900.65436089 -5839.20775062
entropy T*S EENTRO = 0.01444291
eigenvalues EBANDS = -569.10112297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35396270 eV
energy without entropy = -91.36840561 energy(sigma->0) = -91.35877700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3463474E-02 (-0.1310072E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0626658 magnetization
Broyden mixing:
rms(total) = 0.42018E-02 rms(broyden)= 0.41992E-02
rms(prec ) = 0.87955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8444
4.2958 2.5434 2.1604 1.4160 0.9461 1.0610 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3033.71433905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81203715
PAW double counting = 5900.39521829 -5838.94934595
entropy T*S EENTRO = 0.01449438
eigenvalues EBANDS = -567.55996080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35742617 eV
energy without entropy = -91.37192055 energy(sigma->0) = -91.36225763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3347299E-02 (-0.6874019E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0620735 magnetization
Broyden mixing:
rms(total) = 0.36397E-02 rms(broyden)= 0.36372E-02
rms(prec ) = 0.58029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
5.3798 2.6584 2.2596 1.4645 0.9262 1.1032 1.1032 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.34479804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81747574
PAW double counting = 5905.93277637 -5844.48812753
entropy T*S EENTRO = 0.01453095
eigenvalues EBANDS = -566.93710077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36077347 eV
energy without entropy = -91.37530443 energy(sigma->0) = -91.36561712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1206966E-02 (-0.1286111E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0617478 magnetization
Broyden mixing:
rms(total) = 0.32260E-02 rms(broyden)= 0.32256E-02
rms(prec ) = 0.47006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
6.2636 2.8427 2.3245 1.9716 1.1963 1.1963 0.9468 0.9468 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.50180593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82083058
PAW double counting = 5906.91744561 -5845.47391475
entropy T*S EENTRO = 0.01451389
eigenvalues EBANDS = -566.78351962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36198044 eV
energy without entropy = -91.37649432 energy(sigma->0) = -91.36681840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1520399E-02 (-0.3527578E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0628748 magnetization
Broyden mixing:
rms(total) = 0.18707E-02 rms(broyden)= 0.18682E-02
rms(prec ) = 0.26442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0299
6.8625 3.2458 2.5690 1.9914 1.2718 1.1586 1.1586 0.9456 0.9456 1.0898
1.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.38181656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80779829
PAW double counting = 5901.31472090 -5839.86881893
entropy T*S EENTRO = 0.01448877
eigenvalues EBANDS = -566.89434310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36350084 eV
energy without entropy = -91.37798960 energy(sigma->0) = -91.36833042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3797356E-03 (-0.7301399E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0628413 magnetization
Broyden mixing:
rms(total) = 0.11658E-02 rms(broyden)= 0.11653E-02
rms(prec ) = 0.15438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0202
7.0229 3.5171 2.6451 2.2263 1.6727 1.0740 1.0740 1.1203 1.1203 0.9062
0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.40690351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80862736
PAW double counting = 5902.29196307 -5840.84661791
entropy T*S EENTRO = 0.01450599
eigenvalues EBANDS = -566.86992538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36388057 eV
energy without entropy = -91.37838657 energy(sigma->0) = -91.36871590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2363474E-03 (-0.3449491E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0627570 magnetization
Broyden mixing:
rms(total) = 0.87272E-03 rms(broyden)= 0.87249E-03
rms(prec ) = 0.10752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0591
7.2924 4.2182 2.6628 2.4752 1.8293 0.9737 0.9737 1.1660 1.1660 1.0982
1.0982 0.9254 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.36955498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80695862
PAW double counting = 5901.58835336 -5840.14288308
entropy T*S EENTRO = 0.01450645
eigenvalues EBANDS = -566.90596709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36411692 eV
energy without entropy = -91.37862337 energy(sigma->0) = -91.36895240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6783491E-04 (-0.9783942E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0625755 magnetization
Broyden mixing:
rms(total) = 0.33351E-03 rms(broyden)= 0.33328E-03
rms(prec ) = 0.45283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0483
7.6078 4.4218 2.7572 2.4232 1.8783 1.0214 1.0214 1.1778 1.1778 1.1179
1.1179 0.9937 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.37846439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80780728
PAW double counting = 5902.54531120 -5841.10020203
entropy T*S EENTRO = 0.01450633
eigenvalues EBANDS = -566.89761294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36418475 eV
energy without entropy = -91.37869108 energy(sigma->0) = -91.36902020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2823786E-04 (-0.5455744E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0625519 magnetization
Broyden mixing:
rms(total) = 0.16470E-03 rms(broyden)= 0.16438E-03
rms(prec ) = 0.23521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.7776 4.5771 2.6512 2.6512 1.8906 1.5385 1.0046 1.0046 1.1854 1.1854
1.1460 1.1460 0.9191 0.9191 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.37840400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80801527
PAW double counting = 5902.70939504 -5841.26430376
entropy T*S EENTRO = 0.01450311
eigenvalues EBANDS = -566.89788846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36421299 eV
energy without entropy = -91.37871610 energy(sigma->0) = -91.36904736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1458278E-04 (-0.2070452E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0625489 magnetization
Broyden mixing:
rms(total) = 0.19332E-03 rms(broyden)= 0.19329E-03
rms(prec ) = 0.24746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.9478 4.7683 2.7455 2.7455 1.9780 1.9780 1.0530 1.0530 1.1826 1.1826
1.1203 1.1203 0.9290 0.9290 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.37780704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80797312
PAW double counting = 5902.74567579 -5841.30059927
entropy T*S EENTRO = 0.01450317
eigenvalues EBANDS = -566.89844316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36422757 eV
energy without entropy = -91.37873075 energy(sigma->0) = -91.36906196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4843114E-05 (-0.7187232E-07)
number of electron 49.9999933 magnetization
augmentation part 2.0625489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.00931861
-Hartree energ DENC = -3034.37778484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80796139
PAW double counting = 5902.75016489 -5841.30507074
entropy T*S EENTRO = 0.01450404
eigenvalues EBANDS = -566.89847696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423242 eV
energy without entropy = -91.37873645 energy(sigma->0) = -91.36906710
--------------------------------------------------------------------------------------------------------
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 -79.7005 2 -79.7234 3 -79.7300 4 -79.7415 5 -93.1406
6 -93.1446 7 -93.1643 8 -93.1469 9 -39.6729 10 -39.6428
11 -39.6909 12 -39.6474 13 -39.7015 14 -39.7059 15 -40.4127
16 -39.7057 17 -39.6765 18 -40.4161
E-fermi : -5.7161 XC(G=0): -2.6019 alpha+bet : -1.5350
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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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.248 0.012 -0.037 12.659 -0.017 0.049
-0.019 0.024 0.012 -10.254 0.065 -0.017 12.667 -0.086
0.002 -0.003 -0.037 0.065 -10.349 0.049 -0.086 12.794
0.049 -0.062 12.659 -0.017 0.049 -15.557 0.022 -0.066
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-0.003 0.004 0.049 -0.086 12.794 -0.066 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.065 -0.010 0.055 0.026 -0.004
0.576 0.140 0.126 0.062 -0.008 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.050
0.065 0.062 -0.029 2.296 -0.124 -0.018 0.289 -0.088
-0.010 -0.008 0.073 -0.124 2.470 0.050 -0.088 0.416
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-0.004 -0.002 0.050 -0.088 0.416 0.014 -0.025 0.078
------------------------ 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 122.78352 1231.05744 -286.83374 -36.82103 -37.84063 -734.47774
Hartree 821.45983 1678.81249 534.10296 -32.65438 -23.89947 -474.27472
E(xc) -204.57195 -203.97270 -204.82931 0.05676 -0.08869 -0.66915
Local -1523.13759 -3467.16463 -836.91166 71.72074 58.26712 1183.06786
n-local 14.85612 14.06832 15.36348 -0.47276 0.30117 1.04984
augment 7.63549 6.96610 7.95498 0.00805 0.05186 0.79476
Kinetic 750.51001 729.91565 760.57579 -1.90562 3.19754 24.43979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9315157 -2.7842745 -3.0444372 -0.0682422 -0.0110953 -0.0693651
in kB -4.6968080 -4.4609016 -4.8777283 -0.1093362 -0.0177766 -0.1111352
external PRESSURE = -4.6784793 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.580E+02 0.358E+02 -.198E+03 -.658E+02 -.947E+00 0.158E+02 0.782E+01 0.601E-04 0.600E-04 0.118E-03
-.128E+03 -.447E+02 0.160E+03 0.132E+03 0.465E+02 -.178E+03 -.417E+01 -.175E+01 0.178E+02 0.106E-03 0.188E-03 -.326E-03
0.831E+02 0.577E+02 -.188E+03 -.808E+02 -.635E+02 0.207E+03 -.227E+01 0.578E+01 -.191E+02 -.781E-04 -.386E-04 0.466E-03
0.882E+02 -.158E+03 0.158E+02 -.100E+03 0.167E+03 -.238E+02 0.121E+02 -.970E+01 0.795E+01 0.151E-04 0.210E-03 0.327E-04
0.114E+03 0.138E+03 -.185E+02 -.116E+03 -.141E+03 0.183E+02 0.253E+01 0.246E+01 0.237E+00 -.310E-03 0.163E-03 0.414E-03
-.166E+03 0.808E+02 0.406E+02 0.169E+03 -.821E+02 -.405E+02 -.336E+01 0.119E+01 -.160E-01 0.213E-03 0.413E-03 -.180E-03
0.106E+03 -.915E+02 -.131E+03 -.107E+03 0.932E+02 0.133E+03 0.177E+01 -.166E+01 -.230E+01 0.127E-03 -.115E-03 -.698E-05
-.762E+02 -.154E+03 0.598E+02 0.777E+02 0.157E+03 -.604E+02 -.158E+01 -.316E+01 0.659E+00 -.823E-04 -.170E-03 -.104E-05
0.922E+01 0.409E+02 -.310E+02 -.919E+01 -.434E+02 0.329E+02 -.190E-01 0.256E+01 -.194E+01 -.383E-04 -.375E-04 0.460E-04
0.452E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.950E-01 0.202E+01 -.395E-04 -.231E-05 0.239E-04
-.290E+02 0.258E+02 0.398E+02 0.301E+02 -.273E+02 -.425E+02 -.114E+01 0.148E+01 0.263E+01 0.305E-04 -.168E-05 -.553E-04
-.453E+02 0.905E+01 -.282E+02 0.474E+02 -.904E+01 0.305E+02 -.210E+01 -.717E-02 -.234E+01 0.385E-04 0.285E-04 0.283E-04
0.507E+02 -.168E+02 -.887E+01 -.538E+02 0.175E+02 0.859E+01 0.312E+01 -.658E+00 0.291E+00 -.268E-05 -.514E-05 0.414E-04
-.636E+01 -.236E+02 -.487E+02 0.760E+01 0.248E+02 0.515E+02 -.123E+01 -.117E+01 -.270E+01 0.756E-05 0.168E-04 0.306E-04
0.800E-01 -.131E+02 0.190E+02 0.227E+01 0.168E+02 -.214E+02 -.236E+01 -.372E+01 0.242E+01 0.187E-04 -.340E-04 0.297E-04
0.306E+01 -.320E+02 0.430E+02 -.387E+01 0.337E+02 -.457E+02 0.818E+00 -.167E+01 0.267E+01 0.122E-04 0.166E-04 -.182E-04
-.390E+02 -.331E+02 -.184E+02 0.412E+02 0.346E+02 0.202E+02 -.219E+01 -.148E+01 -.174E+01 -.310E-04 0.813E-06 0.157E-05
0.219E+02 0.759E+01 -.299E+01 -.243E+02 -.113E+02 0.538E+01 0.237E+01 0.376E+01 -.239E+01 0.504E-04 0.114E-04 0.176E-04
-----------------------------------------------------------------------------------------------
-.377E+01 -.821E+01 -.119E+02 0.711E-13 0.409E-13 -.320E-13 0.375E+01 0.820E+01 0.120E+02 0.969E-04 0.704E-03 0.662E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72215 2.15103 4.94016 0.046601 0.016282 -0.008452
5.70057 4.51296 4.04271 -0.012264 0.026495 -0.002602
3.22512 3.49667 6.76044 0.020807 -0.039897 -0.029964
3.75534 5.79477 5.42823 -0.028425 -0.026458 0.020127
3.33453 2.15002 5.81703 -0.044753 0.001822 0.023240
6.06417 2.96481 4.45250 -0.030458 -0.067577 0.020995
3.00303 5.12565 6.72789 0.013532 0.028061 -0.042719
5.11642 5.97185 4.52365 -0.021669 -0.052346 0.048478
3.34325 0.96906 6.71629 0.012096 0.019275 0.017053
2.18908 2.11087 4.86463 -0.000673 0.005812 0.010368
6.59039 2.28500 3.24366 0.002470 0.000464 -0.011468
7.05710 2.97215 5.56430 0.003812 0.006576 0.000373
1.55537 5.43086 6.59495 -0.027634 0.004602 0.005736
3.57809 5.67413 7.98392 0.008789 0.004795 0.012340
3.16183 9.13812 4.32061 -0.012694 -0.008868 -0.004518
4.74906 6.73197 3.30845 0.009932 0.034342 -0.054919
6.14646 6.66588 5.34207 0.051778 0.025641 0.006786
2.80891 8.57938 4.67908 0.008752 0.020979 -0.010852
-----------------------------------------------------------------------------------
total drift: -0.021461 -0.013471 0.022590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3642324173 eV
energy without entropy= -91.3787364525 energy(sigma->0) = -91.36906710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.305 1.933
6 0.671 0.956 0.307 1.934
7 0.673 0.957 0.306 1.935
8 0.673 0.957 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 155.580
User time (sec): 154.796
System time (sec): 0.784
Elapsed time (sec): 155.749
Maximum memory used (kb): 895008.
Average memory used (kb): N/A
Minor page faults: 175889
Major page faults: 0
Voluntary context switches: 2999