./iterations/neb0_image02_iter32_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 2024.09.29 21:57:25
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.544 0.476 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.64 5 1.64
4 0.280 0.635 0.604- 18 1.00 7 1.63
5 0.330 0.246 0.562- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.597 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.270 0.518 0.717- 13 1.48 14 1.50 4 1.63 3 1.64
8 0.529 0.640 0.378- 15 1.48 17 1.50 16 1.50 2 1.65
9 0.322 0.123 0.645- 5 1.49
10 0.215 0.253 0.468- 5 1.49
11 0.669 0.254 0.329- 6 1.48
12 0.685 0.348 0.550- 6 1.49
13 0.125 0.499 0.737- 7 1.48
14 0.341 0.544 0.846- 7 1.50
15 0.388 0.681 0.358- 8 1.48
16 0.610 0.703 0.268- 8 1.50
17 0.567 0.687 0.516- 8 1.50
18 0.336 0.718 0.611- 4 1.00
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)
0.468338240 0.238367890 0.474765410
0.543590070 0.475814980 0.374286450
0.333523530 0.378261510 0.659851020
0.280355590 0.635190340 0.604048670
0.330007210 0.246102190 0.562057710
0.596722020 0.331408160 0.432047610
0.270261030 0.518092830 0.716769640
0.529154490 0.640317810 0.378330290
0.321526440 0.122769450 0.645223270
0.214654410 0.253489160 0.468313050
0.669004470 0.253570750 0.328918770
0.684947390 0.347607060 0.550473060
0.125014260 0.498590810 0.736601840
0.341114810 0.544417840 0.845807900
0.388373920 0.681080900 0.357862760
0.610379160 0.702520340 0.268400820
0.566790110 0.687026420 0.515818960
0.336329000 0.717889540 0.611480750
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)
0.46833824 0.23836789 0.47476541
0.54359007 0.47581498 0.37428645
0.33352353 0.37826151 0.65985102
0.28035559 0.63519034 0.60404867
0.33000721 0.24610219 0.56205771
0.59672202 0.33140816 0.43204761
0.27026103 0.51809283 0.71676964
0.52915449 0.64031781 0.37833029
0.32152644 0.12276945 0.64522327
0.21465441 0.25348916 0.46831305
0.66900447 0.25357075 0.32891877
0.68494739 0.34760706 0.55047306
0.12501426 0.49859081 0.73660184
0.34111481 0.54441784 0.84580790
0.38837392 0.68108090 0.35786276
0.61037916 0.70252034 0.26840082
0.56679011 0.68702642 0.51581896
0.33632900 0.71788954 0.61148075
position of ions in cartesian coordinates (Angst):
4.68338240 2.38367890 4.74765410
5.43590070 4.75814980 3.74286450
3.33523530 3.78261510 6.59851020
2.80355590 6.35190340 6.04048670
3.30007210 2.46102190 5.62057710
5.96722020 3.31408160 4.32047610
2.70261030 5.18092830 7.16769640
5.29154490 6.40317810 3.78330290
3.21526440 1.22769450 6.45223270
2.14654410 2.53489160 4.68313050
6.69004470 2.53570750 3.28918770
6.84947390 3.47607060 5.50473060
1.25014260 4.98590810 7.36601840
3.41114810 5.44417840 8.45807900
3.88373920 6.81080900 3.57862760
6.10379160 7.02520340 2.68400820
5.66790110 6.87026420 5.15818960
3.36329000 7.17889540 6.11480750
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4068 (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) : 0.3678251E+03 (-0.1429297E+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 = 913.12445643
-Hartree energ DENC = -2707.75902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89944027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00373362
eigenvalues EBANDS = -270.16088803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.82506999 eV
energy without entropy = 367.82880361 energy(sigma->0) = 367.82631453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3630984E+03 (-0.3483347E+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 = 913.12445643
-Hartree energ DENC = -2707.75902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89944027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00497555
eigenvalues EBANDS = -633.26799943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.72666777 eV
energy without entropy = 4.72169221 energy(sigma->0) = 4.72500925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003202E+03 (-0.9998273E+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 = 913.12445643
-Hartree energ DENC = -2707.75902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89944027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938554
eigenvalues EBANDS = -733.60264895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59357177 eV
energy without entropy = -95.61295731 energy(sigma->0) = -95.60003361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4487280E+01 (-0.4476597E+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 = 913.12445643
-Hartree energ DENC = -2707.75902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89944027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02911495
eigenvalues EBANDS = -738.09965885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08085226 eV
energy without entropy = -100.10996721 energy(sigma->0) = -100.09055724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8618205E-01 (-0.8613988E-01)
number of electron 49.9999920 magnetization
augmentation part 2.6710814 magnetization
Broyden mixing:
rms(total) = 0.22287E+01 rms(broyden)= 0.22277E+01
rms(prec ) = 0.27386E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2707.75902305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89944027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02853496
eigenvalues EBANDS = -738.18526091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16703431 eV
energy without entropy = -100.19556927 energy(sigma->0) = -100.17654596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8605679E+01 (-0.3071613E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1104239 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2810.71395470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62248258
PAW double counting = 3116.55287804 -3054.97221788
entropy T*S EENTRO = 0.02020209
eigenvalues EBANDS = -631.83035328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56135553 eV
energy without entropy = -91.58155762 energy(sigma->0) = -91.56808956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8395422E+00 (-0.1810521E+00)
number of electron 49.9999934 magnetization
augmentation part 2.0234983 magnetization
Broyden mixing:
rms(total) = 0.48320E+00 rms(broyden)= 0.48313E+00
rms(prec ) = 0.59132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1337 1.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2837.00128374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70616433
PAW double counting = 4761.15489320 -4699.69496209
entropy T*S EENTRO = 0.02057974
eigenvalues EBANDS = -606.66681238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72181332 eV
energy without entropy = -90.74239306 energy(sigma->0) = -90.72867324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3901731E+00 (-0.5776107E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0466274 magnetization
Broyden mixing:
rms(total) = 0.16799E+00 rms(broyden)= 0.16797E+00
rms(prec ) = 0.23053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2034 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2852.27062501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94889822
PAW double counting = 5483.06573368 -5421.61035812
entropy T*S EENTRO = 0.01998908
eigenvalues EBANDS = -592.24488575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33164027 eV
energy without entropy = -90.35162935 energy(sigma->0) = -90.33830330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8938850E-01 (-0.1420913E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0496585 magnetization
Broyden mixing:
rms(total) = 0.44081E-01 rms(broyden)= 0.44057E-01
rms(prec ) = 0.88272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.3374 1.1071 1.1071 1.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2868.52901922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98062134
PAW double counting = 5794.81126261 -5733.41279040
entropy T*S EENTRO = 0.02004240
eigenvalues EBANDS = -576.87197613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24225177 eV
energy without entropy = -90.26229417 energy(sigma->0) = -90.24893257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6853360E-02 (-0.3948766E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0395946 magnetization
Broyden mixing:
rms(total) = 0.30670E-01 rms(broyden)= 0.30657E-01
rms(prec ) = 0.55396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.2506 2.2506 1.1043 1.1043 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2876.77208015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31948145
PAW double counting = 5827.21309174 -5765.82612550
entropy T*S EENTRO = 0.02036226
eigenvalues EBANDS = -568.94973583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23539841 eV
energy without entropy = -90.25576067 energy(sigma->0) = -90.24218583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3544648E-02 (-0.6592226E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0407458 magnetization
Broyden mixing:
rms(total) = 0.16228E-01 rms(broyden)= 0.16226E-01
rms(prec ) = 0.35406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.6532 2.0515 1.0516 1.0516 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2878.71492520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31583555
PAW double counting = 5781.73000778 -5720.31381274
entropy T*S EENTRO = 0.02032128
eigenvalues EBANDS = -567.03597735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23894306 eV
energy without entropy = -90.25926434 energy(sigma->0) = -90.24571682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3134447E-02 (-0.6136407E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0447051 magnetization
Broyden mixing:
rms(total) = 0.11733E-01 rms(broyden)= 0.11724E-01
rms(prec ) = 0.23155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.6753 2.6274 0.9625 1.1412 1.1412 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2881.06310220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37644786
PAW double counting = 5775.81647307 -5714.38670690
entropy T*S EENTRO = 0.02022243
eigenvalues EBANDS = -564.76501939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24207751 eV
energy without entropy = -90.26229993 energy(sigma->0) = -90.24881832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3243875E-02 (-0.8994457E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0446992 magnetization
Broyden mixing:
rms(total) = 0.78195E-02 rms(broyden)= 0.78191E-02
rms(prec ) = 0.15052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
3.6744 2.3949 2.1618 0.9406 1.0850 1.0850 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2882.07558815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36129509
PAW double counting = 5754.48226242 -5693.04668231
entropy T*S EENTRO = 0.02031156
eigenvalues EBANDS = -563.74652761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24532138 eV
energy without entropy = -90.26563294 energy(sigma->0) = -90.25209190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3147798E-02 (-0.1784464E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0427315 magnetization
Broyden mixing:
rms(total) = 0.57110E-02 rms(broyden)= 0.57067E-02
rms(prec ) = 0.93615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
4.4468 2.6040 2.2810 1.1389 1.1389 1.0130 0.9147 1.0396 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2883.65769666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40296138
PAW double counting = 5769.28083620 -5707.84743021
entropy T*S EENTRO = 0.02034660
eigenvalues EBANDS = -562.20709411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24846918 eV
energy without entropy = -90.26881578 energy(sigma->0) = -90.25525138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2425274E-02 (-0.5608405E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0426311 magnetization
Broyden mixing:
rms(total) = 0.29334E-02 rms(broyden)= 0.29313E-02
rms(prec ) = 0.49908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
5.2390 2.7045 2.2278 1.4186 1.0626 1.0626 1.0905 1.0905 0.9328 0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2883.92933420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40120769
PAW double counting = 5768.48430866 -5707.05165266
entropy T*S EENTRO = 0.02026255
eigenvalues EBANDS = -561.93529412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25089445 eV
energy without entropy = -90.27115700 energy(sigma->0) = -90.25764864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1217793E-02 (-0.2468144E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0433083 magnetization
Broyden mixing:
rms(total) = 0.28057E-02 rms(broyden)= 0.28047E-02
rms(prec ) = 0.41265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
6.1841 3.0741 2.4935 1.8800 1.1074 1.1074 0.9182 1.0154 1.0154 0.9630
0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2883.97429615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39520136
PAW double counting = 5766.25135465 -5704.81670816
entropy T*S EENTRO = 0.02024722
eigenvalues EBANDS = -561.88751879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25211224 eV
energy without entropy = -90.27235947 energy(sigma->0) = -90.25886132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9545976E-03 (-0.1266582E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0437320 magnetization
Broyden mixing:
rms(total) = 0.19886E-02 rms(broyden)= 0.19883E-02
rms(prec ) = 0.26797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
6.4698 3.0769 2.4665 2.0431 1.0098 1.0098 1.1082 1.1082 1.0412 1.0412
1.0082 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.04289465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39361804
PAW double counting = 5767.30911518 -5705.87351023
entropy T*S EENTRO = 0.02024762
eigenvalues EBANDS = -561.81925044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25306684 eV
energy without entropy = -90.27331447 energy(sigma->0) = -90.25981605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2578208E-03 (-0.1116790E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0431943 magnetization
Broyden mixing:
rms(total) = 0.10455E-02 rms(broyden)= 0.10433E-02
rms(prec ) = 0.14640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
7.0871 3.7259 2.6009 2.3728 1.5885 0.9982 0.9982 1.0794 1.0794 1.0228
1.0228 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.06002693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39462127
PAW double counting = 5768.54742244 -5707.11243879
entropy T*S EENTRO = 0.02026428
eigenvalues EBANDS = -561.80277457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25332466 eV
energy without entropy = -90.27358894 energy(sigma->0) = -90.26007942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1860899E-03 (-0.2333434E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0431799 magnetization
Broyden mixing:
rms(total) = 0.10298E-02 rms(broyden)= 0.10297E-02
rms(prec ) = 0.12879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.3010 4.0774 2.6780 2.3450 1.8916 0.9962 0.9962 1.0996 1.0996 1.0206
1.0206 0.9381 0.9034 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.02835394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39310989
PAW double counting = 5768.85234142 -5707.41716372
entropy T*S EENTRO = 0.02025547
eigenvalues EBANDS = -561.83330750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25351075 eV
energy without entropy = -90.27376622 energy(sigma->0) = -90.26026258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4352717E-04 (-0.6081650E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0431130 magnetization
Broyden mixing:
rms(total) = 0.73992E-03 rms(broyden)= 0.73987E-03
rms(prec ) = 0.92341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
7.6244 4.4377 2.7417 2.4525 1.7805 1.7805 1.0212 1.0212 1.0773 1.0773
1.0720 1.0720 0.9238 0.9238 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.03868763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39408695
PAW double counting = 5768.99423015 -5707.55944945
entropy T*S EENTRO = 0.02025235
eigenvalues EBANDS = -561.82359427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25355428 eV
energy without entropy = -90.27380663 energy(sigma->0) = -90.26030506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.3826403E-04 (-0.1174467E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0431976 magnetization
Broyden mixing:
rms(total) = 0.16002E-03 rms(broyden)= 0.15899E-03
rms(prec ) = 0.21451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9803
7.7324 4.7519 2.7166 2.7166 1.8823 1.8823 1.0130 1.0130 1.0885 1.0885
1.1069 1.1069 0.9245 0.9245 0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.01986469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39313346
PAW double counting = 5767.88812433 -5706.45336055
entropy T*S EENTRO = 0.02024656
eigenvalues EBANDS = -561.84147929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25359254 eV
energy without entropy = -90.27383910 energy(sigma->0) = -90.26034140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8524775E-05 (-0.4380356E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0431976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.12445643
-Hartree energ DENC = -2884.01162910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39269220
PAW double counting = 5767.69313898 -5706.25825625
entropy T*S EENTRO = 0.02024508
eigenvalues EBANDS = -561.84939961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25360107 eV
energy without entropy = -90.27384615 energy(sigma->0) = -90.26034943
--------------------------------------------------------------------------------------------------------
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 -79.6016 2 -79.6752 3 -79.6272 4 -79.7397 5 -93.0913
6 -93.0465 7 -92.9241 8 -92.7809 9 -39.6756 10 -39.6313
11 -39.5749 12 -39.5669 13 -39.4063 14 -39.6249 15 -39.6104
16 -39.7235 17 -39.7702 18 -43.7642
E-fermi : -5.7156 XC(G=0): -2.6451 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2020 2.00000
2 -23.9761 2.00000
3 -23.6103 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.664 -16.741 -0.047 -0.022 0.006 0.060 0.028 -0.007
-16.741 20.541 0.060 0.028 -0.008 -0.076 -0.035 0.010
-0.047 0.060 -10.234 0.012 -0.037 12.639 -0.016 0.050
-0.022 0.028 0.012 -10.233 0.060 -0.016 12.638 -0.081
0.006 -0.008 -0.037 0.060 -10.325 0.050 -0.081 12.761
0.060 -0.076 12.639 -0.016 0.050 -15.528 0.021 -0.067
0.028 -0.035 -0.016 12.638 -0.081 0.021 -15.526 0.109
-0.007 0.010 0.050 -0.081 12.761 -0.067 0.109 -15.692
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.166 0.076 -0.020 0.067 0.031 -0.008
0.575 0.141 0.154 0.071 -0.019 0.031 0.014 -0.004
0.166 0.154 2.277 -0.021 0.073 0.286 -0.015 0.051
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0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ 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 -39.57194 1074.02737 -121.33308 -64.67594 -45.11220 -591.18129
Hartree 728.46002 1462.58856 692.98135 -63.61961 -26.29637 -434.95984
E(xc) -204.33133 -203.32166 -204.43764 0.10934 0.01018 -0.27788
Local -1276.12012 -3080.08983 -1167.33948 136.36870 70.99707 1016.92144
n-local 17.15271 16.63838 16.30448 -0.27972 -1.07104 -0.10127
augment 7.65999 5.96198 8.23633 -0.56849 0.09735 0.25328
Kinetic 756.99662 712.46333 765.48229 -7.30984 1.33337 8.57399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2209931 -4.1987994 -2.5726853 0.0244267 -0.0416265 -0.7715767
in kB -3.5584248 -6.7272211 -4.1218980 0.0391359 -0.0666930 -1.2362027
external PRESSURE = -4.8025147 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.190E+03 0.633E+02 0.375E+02 -.209E+03 -.724E+02 -.248E+01 0.194E+02 0.902E+01 -.977E-04 -.105E-02 0.266E-03
-.553E+02 -.437E+02 0.135E+03 0.473E+02 0.395E+02 -.148E+03 0.815E+01 0.406E+01 0.122E+02 0.340E-03 0.275E-03 -.262E-03
0.179E+02 0.543E+02 -.135E+03 -.483E+01 -.561E+02 0.144E+03 -.130E+02 0.141E+01 -.830E+01 -.965E-04 -.357E-03 0.435E-03
0.991E+02 -.147E+03 0.358E+02 -.120E+03 0.140E+03 -.624E+02 0.214E+02 0.895E+01 0.263E+02 -.435E-03 0.744E-03 0.352E-05
0.118E+03 0.134E+03 -.688E+01 -.121E+03 -.136E+03 0.614E+01 0.242E+01 0.222E+01 0.854E+00 -.552E-03 -.254E-03 0.506E-03
-.166E+03 0.580E+02 0.254E+02 0.170E+03 -.601E+02 -.244E+02 -.380E+01 0.208E+01 -.973E+00 0.108E-02 -.126E-02 0.469E-03
0.782E+02 -.371E+02 -.155E+03 -.808E+02 0.379E+02 0.158E+03 0.234E+01 -.126E+01 -.216E+01 -.576E-04 0.521E-03 -.386E-03
-.323E+02 -.143E+03 0.492E+02 0.308E+02 0.147E+03 -.489E+02 0.152E+01 -.384E+01 -.311E+00 -.141E-03 0.185E-02 0.560E-04
0.119E+02 0.424E+02 -.258E+02 -.120E+02 -.449E+02 0.276E+02 0.182E+00 0.261E+01 -.176E+01 -.589E-04 -.894E-04 0.266E-04
0.447E+02 0.136E+02 0.280E+02 -.472E+02 -.135E+02 -.300E+02 0.244E+01 -.149E+00 0.201E+01 -.734E-04 -.744E-04 0.570E-04
-.340E+02 0.268E+02 0.331E+02 0.356E+02 -.284E+02 -.356E+02 -.158E+01 0.174E+01 0.221E+01 0.122E-03 -.162E-03 -.309E-04
-.431E+02 0.301E+01 -.306E+02 0.450E+02 -.250E+01 0.333E+02 -.189E+01 -.287E+00 -.253E+01 0.153E-03 -.787E-04 0.982E-04
0.493E+02 0.100E+01 -.205E+02 -.527E+02 -.147E+01 0.210E+02 0.316E+01 0.395E+00 -.408E+00 -.426E-04 0.957E-05 0.142E-04
-.112E+02 -.123E+02 -.472E+02 0.127E+02 0.130E+02 0.498E+02 -.146E+01 -.477E+00 -.271E+01 -.216E-05 0.369E-04 0.439E-04
0.284E+02 -.257E+02 0.235E+02 -.316E+02 0.266E+02 -.240E+02 0.306E+01 -.868E+00 0.405E+00 -.164E-04 0.173E-03 0.306E-04
-.229E+02 -.255E+02 0.309E+02 0.246E+02 0.266E+02 -.330E+02 -.161E+01 -.128E+01 0.227E+01 0.967E-05 0.162E-03 -.298E-04
-.238E+02 -.286E+02 -.251E+02 0.247E+02 0.296E+02 0.278E+02 -.747E+00 -.900E+00 -.277E+01 -.303E-04 0.172E-03 0.488E-04
-.380E+02 -.879E+02 -.108E+02 0.413E+02 0.928E+02 0.111E+02 -.405E+01 -.622E+01 -.343E+00 -.345E-03 -.392E-03 -.281E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.276E+02 -.330E+02 0.142E-13 -.711E-13 -.409E-13 0.141E+02 0.275E+02 0.330E+02 -.245E-03 0.222E-03 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68338 2.38368 4.74765 -0.049188 -0.059990 0.003202
5.43590 4.75815 3.74286 0.194716 -0.064148 -0.072295
3.33524 3.78262 6.59851 0.116305 -0.364873 -0.149063
2.80356 6.35190 6.04049 0.894650 1.818680 -0.229418
3.30007 2.46102 5.62058 -0.072271 0.104233 0.112857
5.96722 3.31408 4.32048 -0.047112 -0.029040 -0.011484
2.70261 5.18093 7.16770 -0.270390 -0.442860 0.510736
5.29154 6.40318 3.78330 -0.008250 -0.127139 0.031527
3.21526 1.22769 6.45223 0.027198 0.043895 0.030332
2.14654 2.53489 4.68313 -0.043375 0.039434 -0.003916
6.69004 2.53571 3.28919 0.003551 0.121283 -0.219994
6.84947 3.47607 5.50473 0.009014 0.224718 0.089108
1.25014 4.98591 7.36602 -0.155155 -0.076223 0.112650
3.41115 5.44418 8.45808 0.013695 0.201847 -0.158576
3.88374 6.81081 3.57863 -0.152384 -0.044242 -0.141392
6.10379 7.02520 2.68401 0.078725 -0.104941 0.251173
5.66790 6.87026 5.15819 0.200360 0.115206 -0.145520
3.36329 7.17890 6.11481 -0.740087 -1.355840 -0.009927
-----------------------------------------------------------------------------------
total drift: -0.012324 -0.014040 0.006376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2536010691 eV
energy without entropy= -90.2738461488 energy(sigma->0) = -90.26034943
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.005 4.218
2 1.231 2.975 0.004 4.210
3 1.234 2.981 0.004 4.219
4 1.242 2.945 0.009 4.197
5 0.671 0.958 0.308 1.937
6 0.670 0.959 0.308 1.937
7 0.674 0.974 0.315 1.963
8 0.686 0.973 0.202 1.861
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 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.75 1.16 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 156.414
User time (sec): 155.562
System time (sec): 0.852
Elapsed time (sec): 156.623
Maximum memory used (kb): 892736.
Average memory used (kb): N/A
Minor page faults: 166877
Major page faults: 0
Voluntary context switches: 3878