./iterations/neb0_image02_iter180_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 04:53:06
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.726- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.678 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463940180 0.254080910 0.490760890
0.528840560 0.486207330 0.369787820
0.318924160 0.361187600 0.692344520
0.267310610 0.614790980 0.602045980
0.328347420 0.239502940 0.582069210
0.586058750 0.344415670 0.429796920
0.250672120 0.507313350 0.726392110
0.551508770 0.649273530 0.361725030
0.338018590 0.110848300 0.656338340
0.209242240 0.241623240 0.491986070
0.646591560 0.266473950 0.318647130
0.684223750 0.373417870 0.538415860
0.103628690 0.491163610 0.742059420
0.317761630 0.556740730 0.850008320
0.424346990 0.714436500 0.318550450
0.660000070 0.681058970 0.264505600
0.590205660 0.702039450 0.496618810
0.340464340 0.677943000 0.599005690
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)
0.46394018 0.25408091 0.49076089
0.52884056 0.48620733 0.36978782
0.31892416 0.36118760 0.69234452
0.26731061 0.61479098 0.60204598
0.32834742 0.23950294 0.58206921
0.58605875 0.34441567 0.42979692
0.25067212 0.50731335 0.72639211
0.55150877 0.64927353 0.36172503
0.33801859 0.11084830 0.65633834
0.20924224 0.24162324 0.49198607
0.64659156 0.26647395 0.31864713
0.68422375 0.37341787 0.53841586
0.10362869 0.49116361 0.74205942
0.31776163 0.55674073 0.85000832
0.42434699 0.71443650 0.31855045
0.66000007 0.68105897 0.26450560
0.59020566 0.70203945 0.49661881
0.34046434 0.67794300 0.59900569
position of ions in cartesian coordinates (Angst):
4.63940180 2.54080910 4.90760890
5.28840560 4.86207330 3.69787820
3.18924160 3.61187600 6.92344520
2.67310610 6.14790980 6.02045980
3.28347420 2.39502940 5.82069210
5.86058750 3.44415670 4.29796920
2.50672120 5.07313350 7.26392110
5.51508770 6.49273530 3.61725030
3.38018590 1.10848300 6.56338340
2.09242240 2.41623240 4.91986070
6.46591560 2.66473950 3.18647130
6.84223750 3.73417870 5.38415860
1.03628690 4.91163610 7.42059420
3.17761630 5.56740730 8.50008320
4.24346990 7.14436500 3.18550450
6.60000070 6.81058970 2.64505600
5.90205660 7.02039450 4.96618810
3.40464340 6.77943000 5.99005690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.3666230E+03 (-0.1429390E+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 = 857.81296047
-Hartree energ DENC = -2652.69505643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81185052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00361446
eigenvalues EBANDS = -271.03521163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.62297539 eV
energy without entropy = 366.61936092 energy(sigma->0) = 366.62177057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648389E+03 (-0.3535212E+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 = 857.81296047
-Hartree energ DENC = -2652.69505643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81185052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00985667
eigenvalues EBANDS = -635.88034595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78408327 eV
energy without entropy = 1.77422660 energy(sigma->0) = 1.78079772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9762667E+02 (-0.9729388E+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 = 857.81296047
-Hartree energ DENC = -2652.69505643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81185052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031200
eigenvalues EBANDS = -733.51747277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84258821 eV
energy without entropy = -95.86290022 energy(sigma->0) = -95.84935888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4379324E+01 (-0.4369535E+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 = 857.81296047
-Hartree energ DENC = -2652.69505643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81185052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02738928
eigenvalues EBANDS = -737.90387377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22191193 eV
energy without entropy = -100.24930121 energy(sigma->0) = -100.23104169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8430182E-01 (-0.8427492E-01)
number of electron 50.0000063 magnetization
augmentation part 2.6733938 magnetization
Broyden mixing:
rms(total) = 0.22191E+01 rms(broyden)= 0.22181E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2652.69505643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81185052
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698168
eigenvalues EBANDS = -737.98776799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30621375 eV
energy without entropy = -100.33319543 energy(sigma->0) = -100.31520764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8638176E+01 (-0.3108931E+01)
number of electron 50.0000057 magnetization
augmentation part 2.1097465 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2755.84949165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58160567
PAW double counting = 3099.76017094 -3038.17506697
entropy T*S EENTRO = 0.02330451
eigenvalues EBANDS = -631.45667238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66803821 eV
energy without entropy = -91.69134272 energy(sigma->0) = -91.67580638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8087711E+00 (-0.1839279E+00)
number of electron 50.0000056 magnetization
augmentation part 2.0217344 magnetization
Broyden mixing:
rms(total) = 0.48423E+00 rms(broyden)= 0.48416E+00
rms(prec ) = 0.59067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
1.1460 1.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2781.96641715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66348289
PAW double counting = 4718.79057599 -4657.31328056
entropy T*S EENTRO = 0.02200324
eigenvalues EBANDS = -606.50374314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85926708 eV
energy without entropy = -90.88127032 energy(sigma->0) = -90.86660149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3797532E+00 (-0.5503645E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0454970 magnetization
Broyden mixing:
rms(total) = 0.17013E+00 rms(broyden)= 0.17012E+00
rms(prec ) = 0.23128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2023 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2796.69562806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88437493
PAW double counting = 5418.52225951 -5357.04407460
entropy T*S EENTRO = 0.02136652
eigenvalues EBANDS = -592.61592384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47951388 eV
energy without entropy = -90.50088039 energy(sigma->0) = -90.48663605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8726313E-01 (-0.1372701E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0487630 magnetization
Broyden mixing:
rms(total) = 0.42946E-01 rms(broyden)= 0.42923E-01
rms(prec ) = 0.85358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.3955 1.1045 1.1045 1.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2812.82137305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92762640
PAW double counting = 5730.60273330 -5669.18094091
entropy T*S EENTRO = 0.02107176
eigenvalues EBANDS = -577.38947991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39225074 eV
energy without entropy = -90.41332251 energy(sigma->0) = -90.39927467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5456034E-02 (-0.4996798E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0377961 magnetization
Broyden mixing:
rms(total) = 0.33099E-01 rms(broyden)= 0.33084E-01
rms(prec ) = 0.55013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.2528 2.2528 0.9223 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2821.73127436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30556236
PAW double counting = 5767.70831609 -5706.30163814
entropy T*S EENTRO = 0.02071937
eigenvalues EBANDS = -568.83659170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38679471 eV
energy without entropy = -90.40751408 energy(sigma->0) = -90.39370117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3585173E-02 (-0.7834516E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0408185 magnetization
Broyden mixing:
rms(total) = 0.12433E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.31714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6651 2.0010 1.0510 1.1281 1.2157 1.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2822.24337406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23040054
PAW double counting = 5711.43410758 -5649.99251037
entropy T*S EENTRO = 0.02076405
eigenvalues EBANDS = -568.28787930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39037988 eV
energy without entropy = -90.41114393 energy(sigma->0) = -90.39730123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3108724E-02 (-0.7203978E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0448192 magnetization
Broyden mixing:
rms(total) = 0.13789E-01 rms(broyden)= 0.13780E-01
rms(prec ) = 0.24164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.6339 2.6339 0.9690 1.1392 1.1392 1.0415 1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2824.76964983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30729544
PAW double counting = 5712.31084806 -5650.85713279
entropy T*S EENTRO = 0.02057369
eigenvalues EBANDS = -565.85353484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39348861 eV
energy without entropy = -90.41406229 energy(sigma->0) = -90.40034650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2505202E-02 (-0.2001781E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0428067 magnetization
Broyden mixing:
rms(total) = 0.82190E-02 rms(broyden)= 0.82167E-02
rms(prec ) = 0.15355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
3.3347 2.5149 2.0586 0.9318 1.0860 1.0860 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2825.74679743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30177500
PAW double counting = 5695.67087777 -5634.21536555
entropy T*S EENTRO = 0.02053067
eigenvalues EBANDS = -564.87512594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39599381 eV
energy without entropy = -90.41652448 energy(sigma->0) = -90.40283737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3203986E-02 (-0.1430328E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0414250 magnetization
Broyden mixing:
rms(total) = 0.70841E-02 rms(broyden)= 0.70815E-02
rms(prec ) = 0.10426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
4.2665 2.4364 2.4364 1.1522 1.1522 1.0602 0.8851 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.28940470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34398224
PAW double counting = 5706.92609681 -5645.47085403
entropy T*S EENTRO = 0.02042466
eigenvalues EBANDS = -563.37755445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39919780 eV
energy without entropy = -90.41962246 energy(sigma->0) = -90.40600602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1876361E-02 (-0.3280107E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0405944 magnetization
Broyden mixing:
rms(total) = 0.54279E-02 rms(broyden)= 0.54271E-02
rms(prec ) = 0.77460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7766
5.1261 2.6751 2.3650 1.4462 1.0529 1.0529 1.0803 1.0803 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.78282070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35601334
PAW double counting = 5709.41572921 -5647.96257540
entropy T*S EENTRO = 0.02038368
eigenvalues EBANDS = -562.89591595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40107416 eV
energy without entropy = -90.42145784 energy(sigma->0) = -90.40786872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1480106E-02 (-0.1079849E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0430150 magnetization
Broyden mixing:
rms(total) = 0.40220E-02 rms(broyden)= 0.40162E-02
rms(prec ) = 0.55193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8341
5.8624 2.8039 2.5943 1.7557 1.0158 1.0158 1.1323 1.1323 1.0407 0.9613
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.62926991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33552950
PAW double counting = 5701.87320069 -5640.41491039
entropy T*S EENTRO = 0.02039997
eigenvalues EBANDS = -563.03561579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40255426 eV
energy without entropy = -90.42295423 energy(sigma->0) = -90.40935425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7188345E-03 (-0.1555241E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0427235 magnetization
Broyden mixing:
rms(total) = 0.27829E-02 rms(broyden)= 0.27827E-02
rms(prec ) = 0.34813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
6.1740 2.9030 2.2916 2.1960 1.0353 1.0353 1.1651 1.1651 1.0131 1.0131
0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.73099347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33782203
PAW double counting = 5704.72946542 -5643.27272548
entropy T*S EENTRO = 0.02040892
eigenvalues EBANDS = -562.93536219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40327310 eV
energy without entropy = -90.42368202 energy(sigma->0) = -90.41007607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2916519E-03 (-0.8323542E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0425213 magnetization
Broyden mixing:
rms(total) = 0.10621E-02 rms(broyden)= 0.10610E-02
rms(prec ) = 0.14719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9411
7.0355 3.5187 2.5189 2.2802 1.5457 1.0539 1.0539 1.1790 1.1790 1.0387
1.0387 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.67686391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33403306
PAW double counting = 5705.33639779 -5643.87925154
entropy T*S EENTRO = 0.02038711
eigenvalues EBANDS = -562.98637892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40356475 eV
energy without entropy = -90.42395186 energy(sigma->0) = -90.41036045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1892913E-03 (-0.4791951E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0420231 magnetization
Broyden mixing:
rms(total) = 0.75015E-03 rms(broyden)= 0.74903E-03
rms(prec ) = 0.96955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
7.2547 3.9374 2.6017 2.2160 1.5532 1.0582 1.0582 1.1249 1.1249 1.1155
1.1155 0.9654 0.8745 0.8079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.72769806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33721730
PAW double counting = 5708.01447179 -5646.55814467
entropy T*S EENTRO = 0.02037000
eigenvalues EBANDS = -562.93808208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40375404 eV
energy without entropy = -90.42412404 energy(sigma->0) = -90.41054404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2775850E-04 (-0.4218591E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0420650 magnetization
Broyden mixing:
rms(total) = 0.55722E-03 rms(broyden)= 0.55716E-03
rms(prec ) = 0.71199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.4818 4.0141 2.5279 2.1516 2.1516 1.0707 1.0707 1.2426 1.2426 1.2265
1.2265 1.0597 0.9219 0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.71221850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33629615
PAW double counting = 5707.32859670 -5645.87207469
entropy T*S EENTRO = 0.02038311
eigenvalues EBANDS = -562.95287623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40378180 eV
energy without entropy = -90.42416491 energy(sigma->0) = -90.41057617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5547699E-04 (-0.1098219E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0421310 magnetization
Broyden mixing:
rms(total) = 0.34074E-03 rms(broyden)= 0.34053E-03
rms(prec ) = 0.43802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
7.6776 4.4065 2.7407 2.7407 2.1688 1.5454 1.0647 1.0647 1.0390 1.0390
1.0977 1.0977 0.9239 0.9239 0.8923 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.69773578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33599418
PAW double counting = 5706.17199308 -5644.71535026
entropy T*S EENTRO = 0.02039529
eigenvalues EBANDS = -562.96724544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40383728 eV
energy without entropy = -90.42423257 energy(sigma->0) = -90.41063571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7696400E-05 (-0.3651411E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0421310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.81296047
-Hartree energ DENC = -2827.69262419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33572181
PAW double counting = 5706.03572838 -5644.57898428
entropy T*S EENTRO = 0.02038579
eigenvalues EBANDS = -562.97218416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384497 eV
energy without entropy = -90.42423076 energy(sigma->0) = -90.41064024
--------------------------------------------------------------------------------------------------------
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 -79.6941 2 -79.6903 3 -79.6187 4 -79.6336 5 -93.1194
6 -93.1138 7 -92.9653 8 -92.8426 9 -39.6620 10 -39.6405
11 -39.6338 12 -39.6407 13 -39.5372 14 -39.6113 15 -39.7883
16 -39.7768 17 -39.8322 18 -44.0218
E-fermi : -5.7976 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0058 2.00000
3 -23.6600 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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--------------------------------------------------------------------------------------------------------
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 -16.764 -0.037 -0.014 0.006 0.047 0.018 -0.007
-16.764 20.571 0.047 0.018 -0.008 -0.059 -0.023 0.010
-0.037 0.047 -10.251 0.024 -0.045 12.662 -0.032 0.059
-0.014 0.018 0.024 -10.260 0.068 -0.032 12.675 -0.090
0.006 -0.008 -0.045 0.068 -10.335 0.059 -0.090 12.775
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0.018 -0.023 -0.032 12.675 -0.090 0.043 -15.578 0.122
-0.007 0.010 0.059 -0.090 12.775 -0.080 0.122 -15.711
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.049 -0.020 0.052 0.020 -0.008
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0.129 0.120 2.279 -0.046 0.090 0.284 -0.032 0.061
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-0.008 -0.004 0.061 -0.093 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.42442 919.52329 -32.28800 -8.21653 -148.12971 -597.61832
Hartree 723.24941 1348.94641 755.50850 -39.98153 -86.82742 -429.92621
E(xc) -204.16560 -203.43040 -204.32988 0.18039 -0.14733 -0.29733
Local -1274.03511 -2820.48740 -1316.64314 60.89959 228.21942 1014.98729
n-local 16.67035 16.59564 15.96711 0.20925 -0.38516 -0.26966
augment 7.27542 6.37151 8.13366 -0.78127 0.34226 0.44912
Kinetic 749.66682 721.70469 762.88287 -12.19768 6.92307 12.46111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2300755 -3.2431888 -3.2358320 0.1122248 -0.0048682 -0.2139951
in kB -5.1751537 -5.1961636 -5.1843767 0.1798041 -0.0077997 -0.3428581
external PRESSURE = -5.1852313 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.168E+03 0.500E+02 0.453E+02 -.183E+03 -.558E+02 -.251E+01 0.151E+02 0.587E+01 0.973E-04 0.972E-05 0.472E-03
-.151E+02 -.404E+02 0.128E+03 -.619E+00 0.359E+02 -.138E+03 0.157E+02 0.459E+01 0.104E+02 0.929E-03 0.363E-03 0.259E-03
0.163E+02 0.655E+02 -.159E+03 -.485E+01 -.699E+02 0.175E+03 -.115E+02 0.432E+01 -.152E+02 0.606E-04 -.589E-03 0.236E-03
0.104E+03 -.142E+03 0.513E+02 -.133E+03 0.137E+03 -.744E+02 0.284E+02 0.508E+01 0.231E+02 -.731E-03 0.609E-03 -.237E-03
0.100E+03 0.142E+03 -.221E+01 -.103E+03 -.145E+03 0.199E+01 0.266E+01 0.242E+01 0.254E+00 -.105E-02 -.236E-03 0.106E-02
-.159E+03 0.600E+02 0.322E+02 0.162E+03 -.608E+02 -.321E+02 -.376E+01 0.785E+00 -.468E-01 0.128E-02 0.142E-03 -.954E-04
0.871E+02 -.467E+02 -.141E+03 -.888E+02 0.485E+02 0.143E+03 0.169E+01 -.181E+01 -.242E+01 -.466E-04 0.419E-03 -.521E-03
-.447E+02 -.142E+03 0.474E+02 0.454E+02 0.145E+03 -.476E+02 -.645E+00 -.319E+01 0.196E+00 0.608E-04 0.669E-03 0.385E-04
0.540E+01 0.447E+02 -.233E+02 -.519E+01 -.474E+02 0.249E+02 -.206E+00 0.274E+01 -.159E+01 -.891E-04 -.946E-04 0.882E-04
0.440E+02 0.162E+02 0.266E+02 -.464E+02 -.162E+02 -.285E+02 0.250E+01 -.390E-01 0.190E+01 -.924E-04 -.540E-04 0.989E-04
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.293E+02 -.379E+02 -.129E+01 0.168E+01 0.239E+01 0.813E-04 -.639E-04 -.284E-04
-.441E+02 -.257E+00 -.273E+02 0.462E+02 0.849E+00 0.296E+02 -.206E+01 -.593E+00 -.229E+01 0.775E-04 -.123E-04 0.384E-04
0.488E+02 -.402E+00 -.181E+02 -.519E+02 0.305E-01 0.184E+02 0.315E+01 0.317E+00 -.327E+00 -.670E-04 0.133E-04 -.889E-06
-.948E+01 -.189E+02 -.452E+02 0.109E+02 0.199E+02 0.478E+02 -.141E+01 -.102E+01 -.262E+01 0.318E-05 0.656E-04 0.477E-04
0.240E+02 -.289E+02 0.222E+02 -.266E+02 0.302E+02 -.231E+02 0.267E+01 -.136E+01 0.914E+00 0.345E-04 0.746E-04 0.272E-04
-.303E+02 -.197E+02 0.283E+02 0.326E+02 0.204E+02 -.303E+02 -.227E+01 -.666E+00 0.203E+01 -.150E-04 0.751E-04 -.670E-05
-.214E+02 -.285E+02 -.248E+02 0.222E+02 0.295E+02 0.275E+02 -.830E+00 -.107E+01 -.270E+01 -.301E-04 0.621E-04 0.104E-04
-.573E+02 -.776E+02 0.843E-01 0.637E+02 0.832E+02 -.483E+00 -.624E+01 -.561E+01 0.472E+00 -.532E-03 -.328E-03 0.345E-04
-----------------------------------------------------------------------------------------------
-.241E+02 -.217E+02 -.202E+02 -.711E-13 0.000E+00 0.548E-13 0.241E+02 0.217E+02 0.202E+02 -.270E-04 0.113E-02 0.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63940 2.54081 4.90761 -0.075018 -0.031816 0.001102
5.28841 4.86207 3.69788 0.014837 0.011604 -0.018524
3.18924 3.61188 6.92345 -0.029763 -0.032133 -0.072986
2.67311 6.14791 6.02046 -0.127148 -0.004492 -0.054221
3.28347 2.39503 5.82069 0.028563 0.047175 0.035807
5.86059 3.44416 4.29797 0.005327 -0.003198 -0.011378
2.50672 5.07313 7.26392 -0.033731 0.031449 0.028643
5.51509 6.49274 3.61725 -0.010616 -0.008943 0.000758
3.38019 1.10848 6.56338 0.002488 0.036005 -0.013846
2.09242 2.41623 4.91986 0.046627 0.015294 0.032961
6.46592 2.66474 3.18647 0.007798 0.011899 0.017908
6.84224 3.73418 5.38416 0.000432 0.000508 -0.017543
1.03629 4.91164 7.42059 0.045668 -0.053360 0.021182
3.17762 5.56741 8.50008 -0.024015 0.002354 -0.026659
4.24347 7.14436 3.18550 0.032082 -0.055979 0.013285
6.60000 6.81059 2.64506 0.006719 0.022153 -0.001863
5.90206 7.02039 4.96619 -0.029523 0.002817 -0.007396
3.40464 6.77943 5.99006 0.139271 0.008664 0.072769
-----------------------------------------------------------------------------------
total drift: 0.028538 -0.018623 0.007353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4038449719 eV
energy without entropy= -90.4242307642 energy(sigma->0) = -90.41064024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.243 2.952 0.010 4.205
5 0.670 0.954 0.305 1.930
6 0.670 0.958 0.309 1.937
7 0.674 0.959 0.299 1.932
8 0.686 0.978 0.203 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.298
User time (sec): 159.013
System time (sec): 1.284
Elapsed time (sec): 160.577
Maximum memory used (kb): 892316.
Average memory used (kb): N/A
Minor page faults: 169194
Major page faults: 0
Voluntary context switches: 4598