./iterations/neb0_image02_iter189_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 05:18:31
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 0.463 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.318 0.361 0.693- 5 1.64 7 1.65
4 0.267 0.614 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.345 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.49
10 0.209 0.241 0.493- 5 1.49
11 0.646 0.267 0.319- 6 1.49
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.742- 7 1.49
14 0.317 0.556 0.851- 7 1.49
15 0.426 0.715 0.318- 8 1.49
16 0.661 0.681 0.264- 8 1.49
17 0.591 0.702 0.496- 8 1.50
18 0.340 0.676 0.599- 4 0.96
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)
0.463448690 0.254989550 0.491043320
0.528690810 0.487092580 0.369427860
0.318243060 0.360643250 0.693153960
0.266843380 0.613818410 0.601958030
0.328332630 0.239653820 0.582596880
0.585558190 0.345126060 0.429652310
0.250045370 0.506869780 0.726996750
0.552643570 0.649903550 0.361113690
0.338673890 0.110877030 0.656052490
0.209158500 0.241374370 0.492959690
0.645667980 0.266705570 0.318654010
0.684074550 0.373991770 0.538123850
0.103186080 0.490953190 0.742425870
0.316939250 0.556115070 0.850629080
0.426192330 0.714873830 0.317578410
0.661466750 0.680948290 0.263748640
0.590616570 0.702364640 0.496346540
0.340304510 0.676217180 0.598596730
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)
0.46344869 0.25498955 0.49104332
0.52869081 0.48709258 0.36942786
0.31824306 0.36064325 0.69315396
0.26684338 0.61381841 0.60195803
0.32833263 0.23965382 0.58259688
0.58555819 0.34512606 0.42965231
0.25004537 0.50686978 0.72699675
0.55264357 0.64990355 0.36111369
0.33867389 0.11087703 0.65605249
0.20915850 0.24137437 0.49295969
0.64566798 0.26670557 0.31865401
0.68407455 0.37399177 0.53812385
0.10318608 0.49095319 0.74242587
0.31693925 0.55611507 0.85062908
0.42619233 0.71487383 0.31757841
0.66146675 0.68094829 0.26374864
0.59061657 0.70236464 0.49634654
0.34030451 0.67621718 0.59859673
position of ions in cartesian coordinates (Angst):
4.63448690 2.54989550 4.91043320
5.28690810 4.87092580 3.69427860
3.18243060 3.60643250 6.93153960
2.66843380 6.13818410 6.01958030
3.28332630 2.39653820 5.82596880
5.85558190 3.45126060 4.29652310
2.50045370 5.06869780 7.26996750
5.52643570 6.49903550 3.61113690
3.38673890 1.10877030 6.56052490
2.09158500 2.41374370 4.92959690
6.45667980 2.66705570 3.18654010
6.84074550 3.73991770 5.38123850
1.03186080 4.90953190 7.42425870
3.16939250 5.56115070 8.50629080
4.26192330 7.14873830 3.17578410
6.61466750 6.80948290 2.63748640
5.90616570 7.02364640 4.96346540
3.40304510 6.76217180 5.98596730
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4063 (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) : 0.3667906E+03 (-0.1429589E+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 = 857.62216381
-Hartree energ DENC = -2652.14578217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384327
eigenvalues EBANDS = -271.24233827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.79063534 eV
energy without entropy = 366.78679207 energy(sigma->0) = 366.78935425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3641922E+03 (-0.3522576E+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 = 857.62216381
-Hartree energ DENC = -2652.14578217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00175348
eigenvalues EBANDS = -635.43249463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59838918 eV
energy without entropy = 2.59663570 energy(sigma->0) = 2.59780469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9834018E+02 (-0.9801226E+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 = 857.62216381
-Hartree energ DENC = -2652.14578217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988288
eigenvalues EBANDS = -733.79080442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74179120 eV
energy without entropy = -95.76167408 energy(sigma->0) = -95.74841883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4495093E+01 (-0.4484580E+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 = 857.62216381
-Hartree energ DENC = -2652.14578217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02666538
eigenvalues EBANDS = -738.29267993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23688421 eV
energy without entropy = -100.26354959 energy(sigma->0) = -100.24577267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8718830E-01 (-0.8715154E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6735926 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22205E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2652.14578217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82793070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627551
eigenvalues EBANDS = -738.37947836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32407251 eV
energy without entropy = -100.35034803 energy(sigma->0) = -100.33283102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8651252E+01 (-0.3104023E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1104124 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2755.36103863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60338571
PAW double counting = 3102.75032424 -3041.16658802
entropy T*S EENTRO = 0.02314348
eigenvalues EBANDS = -631.77936268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67282091 eV
energy without entropy = -91.69596439 energy(sigma->0) = -91.68053541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8135424E+00 (-0.1840497E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0221163 magnetization
Broyden mixing:
rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00
rms(prec ) = 0.59068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
1.1463 1.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2781.62825208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69558202
PAW double counting = 4727.92572056 -4666.45257187
entropy T*S EENTRO = 0.02171189
eigenvalues EBANDS = -606.67878408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85927856 eV
energy without entropy = -90.88099044 energy(sigma->0) = -90.86651585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3805745E+00 (-0.5512819E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0458539 magnetization
Broyden mixing:
rms(total) = 0.16984E+00 rms(broyden)= 0.16983E+00
rms(prec ) = 0.23098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2018 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2796.39083148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91887814
PAW double counting = 5430.02204576 -5368.54864471
entropy T*S EENTRO = 0.02082087
eigenvalues EBANDS = -592.75828760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47870401 eV
energy without entropy = -90.49952488 energy(sigma->0) = -90.48564430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8706646E-01 (-0.1370173E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0492057 magnetization
Broyden mixing:
rms(total) = 0.42896E-01 rms(broyden)= 0.42873E-01
rms(prec ) = 0.85364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.3973 1.1055 1.1055 1.5311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2812.50274688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96093893
PAW double counting = 5741.73762231 -5680.32049022
entropy T*S EENTRO = 0.02041290
eigenvalues EBANDS = -577.54468959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39163755 eV
energy without entropy = -90.41205045 energy(sigma->0) = -90.39844185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5429612E-02 (-0.5015845E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0381908 magnetization
Broyden mixing:
rms(total) = 0.33131E-01 rms(broyden)= 0.33116E-01
rms(prec ) = 0.55009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.2595 2.2595 0.9237 1.1257 1.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2821.45066356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34070244
PAW double counting = 5779.52133573 -5718.11947955
entropy T*S EENTRO = 0.02002266
eigenvalues EBANDS = -568.95544068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38620794 eV
energy without entropy = -90.40623060 energy(sigma->0) = -90.39288216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3638975E-02 (-0.8022346E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0413238 magnetization
Broyden mixing:
rms(total) = 0.12434E-01 rms(broyden)= 0.12432E-01
rms(prec ) = 0.31599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.6655 1.9864 1.0367 1.1567 1.2197 1.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2821.95210636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26364976
PAW double counting = 5722.39259200 -5660.95533125
entropy T*S EENTRO = 0.01999853
eigenvalues EBANDS = -568.41596459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38984692 eV
energy without entropy = -90.40984545 energy(sigma->0) = -90.39651309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3105105E-02 (-0.7216242E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0452856 magnetization
Broyden mixing:
rms(total) = 0.13863E-01 rms(broyden)= 0.13854E-01
rms(prec ) = 0.24179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
2.6311 2.6311 0.9675 1.1392 1.1392 1.0427 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2824.47871968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34130175
PAW double counting = 5724.01536950 -5662.56632511
entropy T*S EENTRO = 0.01976958
eigenvalues EBANDS = -565.98166307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39295202 eV
energy without entropy = -90.41272160 energy(sigma->0) = -90.39954188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2450844E-02 (-0.1992682E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0432718 magnetization
Broyden mixing:
rms(total) = 0.82168E-02 rms(broyden)= 0.82146E-02
rms(prec ) = 0.15377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
3.3192 2.5107 2.0547 0.9327 1.0873 1.0873 1.0627 1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2825.43401387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33533694
PAW double counting = 5707.48273802 -5646.03192112
entropy T*S EENTRO = 0.01973471
eigenvalues EBANDS = -565.02459255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39540287 eV
energy without entropy = -90.41513758 energy(sigma->0) = -90.40198110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3239636E-02 (-0.1481362E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0418161 magnetization
Broyden mixing:
rms(total) = 0.72035E-02 rms(broyden)= 0.72008E-02
rms(prec ) = 0.10541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
4.2722 2.4297 2.4297 1.1523 1.1523 1.0642 0.8867 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2826.98538727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37758895
PAW double counting = 5718.72812531 -5657.27763835
entropy T*S EENTRO = 0.01960892
eigenvalues EBANDS = -563.51825506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39864250 eV
energy without entropy = -90.41825142 energy(sigma->0) = -90.40517881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1836019E-02 (-0.3147929E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0410041 magnetization
Broyden mixing:
rms(total) = 0.55603E-02 rms(broyden)= 0.55596E-02
rms(prec ) = 0.79002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
5.1123 2.6714 2.3728 1.0570 1.0570 1.4169 1.0805 1.0805 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.47061278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38936314
PAW double counting = 5721.12146721 -5659.67296289
entropy T*S EENTRO = 0.01956277
eigenvalues EBANDS = -563.04461098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40047852 eV
energy without entropy = -90.42004129 energy(sigma->0) = -90.40699944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1505615E-02 (-0.1132723E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0434411 magnetization
Broyden mixing:
rms(total) = 0.40888E-02 rms(broyden)= 0.40828E-02
rms(prec ) = 0.56017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
5.8799 2.8071 2.5795 1.7681 1.0188 1.0188 1.1311 1.1311 0.9901 0.9901
0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.32711835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36947253
PAW double counting = 5713.65102343 -5652.19742306
entropy T*S EENTRO = 0.01957806
eigenvalues EBANDS = -563.17483175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40198414 eV
energy without entropy = -90.42156220 energy(sigma->0) = -90.40851016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7149384E-03 (-0.1559770E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0431706 magnetization
Broyden mixing:
rms(total) = 0.29117E-02 rms(broyden)= 0.29115E-02
rms(prec ) = 0.36372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
6.2011 2.9327 2.3381 2.1673 1.0373 1.0373 1.1677 1.1677 1.0005 1.0005
0.9482 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.42123602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37124677
PAW double counting = 5716.26221275 -5654.81011670
entropy T*S EENTRO = 0.01958745
eigenvalues EBANDS = -563.08170833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40269907 eV
energy without entropy = -90.42228652 energy(sigma->0) = -90.40922822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3158720E-03 (-0.8937222E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0429949 magnetization
Broyden mixing:
rms(total) = 0.11902E-02 rms(broyden)= 0.11892E-02
rms(prec ) = 0.16042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9431
7.0241 3.5128 2.5161 2.3068 1.6041 1.0576 1.0576 1.1721 1.1721 1.0260
1.0260 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.36629906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36720741
PAW double counting = 5716.96079441 -5655.50820200
entropy T*S EENTRO = 0.01956560
eigenvalues EBANDS = -563.13339631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40301495 eV
energy without entropy = -90.42258055 energy(sigma->0) = -90.40953681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1783780E-03 (-0.5385346E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0424394 magnetization
Broyden mixing:
rms(total) = 0.78356E-03 rms(broyden)= 0.78228E-03
rms(prec ) = 0.10071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.2926 3.9885 2.6220 2.2046 1.5775 1.0615 1.0615 1.1422 1.1422 1.1145
1.1145 0.9721 0.8756 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.42192430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37086497
PAW double counting = 5719.81222956 -5658.36058510
entropy T*S EENTRO = 0.01955317
eigenvalues EBANDS = -563.08064664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40319332 eV
energy without entropy = -90.42274650 energy(sigma->0) = -90.40971105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2758735E-04 (-0.4957785E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0424741 magnetization
Broyden mixing:
rms(total) = 0.63596E-03 rms(broyden)= 0.63589E-03
rms(prec ) = 0.80180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.4886 4.0339 2.5138 2.1939 1.9909 1.0754 1.0754 1.2282 1.2282 1.2595
1.2595 1.1068 0.9109 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.40842964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37006944
PAW double counting = 5719.16205622 -5657.71027526
entropy T*S EENTRO = 0.01956638
eigenvalues EBANDS = -563.09352306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40322091 eV
energy without entropy = -90.42278729 energy(sigma->0) = -90.40974304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5182745E-04 (-0.1091675E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0425531 magnetization
Broyden mixing:
rms(total) = 0.36528E-03 rms(broyden)= 0.36507E-03
rms(prec ) = 0.46832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.6744 4.3789 2.7608 2.7608 2.1393 1.5507 1.0686 1.0686 1.0448 1.0448
1.1021 1.1021 0.9068 0.9068 0.8936 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.39119238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36954740
PAW double counting = 5717.83238760 -5656.38046467
entropy T*S EENTRO = 0.01957811
eigenvalues EBANDS = -563.11044381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40327274 eV
energy without entropy = -90.42285085 energy(sigma->0) = -90.40979878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7854104E-05 (-0.4703251E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0425531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.62216381
-Hartree energ DENC = -2827.38533130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36927129
PAW double counting = 5717.75183989 -5656.29979767
entropy T*S EENTRO = 0.01956804
eigenvalues EBANDS = -563.11614585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328059 eV
energy without entropy = -90.42284863 energy(sigma->0) = -90.40980327
--------------------------------------------------------------------------------------------------------
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 -79.6918 2 -79.6873 3 -79.6231 4 -79.6357 5 -93.0943
6 -93.1157 7 -92.9746 8 -92.8378 9 -39.6503 10 -39.6228
11 -39.6332 12 -39.6348 13 -39.5621 14 -39.6371 15 -39.8061
16 -39.7785 17 -39.8348 18 -44.0515
E-fermi : -5.7917 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2064 2.00000
2 -24.0078 2.00000
3 -23.6649 2.00000
4 -23.3382 2.00000
5 -14.0853 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.047 0.018 -0.008 -0.059 -0.023 0.010
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-0.014 0.018 0.024 -10.260 0.068 -0.032 12.675 -0.091
0.006 -0.008 -0.045 0.068 -10.334 0.060 -0.091 12.773
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.004 0.061 -0.094 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 -28.15875 912.68929 -26.91048 -5.98808 -150.30698 -599.08851
Hartree 724.16785 1344.40060 758.83165 -38.83126 -88.42041 -430.32771
E(xc) -204.20986 -203.47838 -204.36712 0.18517 -0.15266 -0.30170
Local -1275.98805 -2809.47482 -1325.22657 57.70390 231.90128 1016.65667
n-local 16.72866 16.58448 16.04370 0.16205 -0.34343 -0.27174
augment 7.25670 6.38912 8.12075 -0.78577 0.34787 0.45856
Kinetic 749.75636 722.33477 762.77533 -12.32135 7.06691 12.70009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9140437 -3.0218831 -3.1996749 0.1246582 0.0925793 -0.1743456
in kB -4.6688148 -4.8415926 -5.1264465 0.1997246 0.1483284 -0.2793325
external PRESSURE = -4.8789513 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
-----------------------------------------------------------------------------------------------
-.431E+02 0.167E+03 0.503E+02 0.456E+02 -.182E+03 -.562E+02 -.249E+01 0.150E+02 0.588E+01 0.814E-04 -.603E-04 0.549E-03
-.144E+02 -.402E+02 0.127E+03 -.150E+01 0.356E+02 -.138E+03 0.159E+02 0.451E+01 0.103E+02 0.110E-02 0.460E-03 0.392E-03
0.165E+02 0.659E+02 -.160E+03 -.530E+01 -.702E+02 0.176E+03 -.113E+02 0.439E+01 -.153E+02 0.906E-04 -.646E-03 0.249E-03
0.105E+03 -.142E+03 0.516E+02 -.134E+03 0.137E+03 -.747E+02 0.287E+02 0.507E+01 0.230E+02 -.800E-03 0.621E-03 -.237E-03
0.994E+02 0.143E+03 -.203E+01 -.102E+03 -.145E+03 0.180E+01 0.265E+01 0.242E+01 0.227E+00 -.981E-03 -.245E-03 0.103E-02
-.158E+03 0.599E+02 0.323E+02 0.162E+03 -.608E+02 -.323E+02 -.381E+01 0.844E+00 -.186E-01 0.132E-02 -.187E-03 0.766E-04
0.870E+02 -.475E+02 -.141E+03 -.887E+02 0.493E+02 0.143E+03 0.175E+01 -.174E+01 -.249E+01 -.584E-04 0.459E-03 -.556E-03
-.461E+02 -.142E+03 0.472E+02 0.465E+02 0.146E+03 -.474E+02 -.380E+00 -.315E+01 0.217E+00 0.118E-03 0.100E-02 0.113E-04
0.517E+01 0.449E+02 -.231E+02 -.494E+01 -.476E+02 0.247E+02 -.221E+00 0.276E+01 -.158E+01 -.837E-04 -.946E-04 0.906E-04
0.441E+02 0.164E+02 0.266E+02 -.466E+02 -.164E+02 -.285E+02 0.251E+01 -.296E-01 0.190E+01 -.908E-04 -.552E-04 0.996E-04
-.301E+02 0.278E+02 0.355E+02 0.314E+02 -.295E+02 -.379E+02 -.128E+01 0.169E+01 0.239E+01 0.912E-04 -.900E-04 -.323E-04
-.441E+02 -.219E+00 -.272E+02 0.462E+02 0.807E+00 0.295E+02 -.206E+01 -.587E+00 -.228E+01 0.867E-04 -.239E-04 0.580E-04
0.488E+02 -.480E+00 -.180E+02 -.520E+02 0.108E+00 0.184E+02 0.317E+01 0.314E+00 -.323E+00 -.690E-04 0.169E-04 -.483E-06
-.941E+01 -.189E+02 -.452E+02 0.108E+02 0.199E+02 0.478E+02 -.141E+01 -.102E+01 -.263E+01 0.208E-05 0.687E-04 0.502E-04
0.240E+02 -.291E+02 0.222E+02 -.267E+02 0.304E+02 -.232E+02 0.269E+01 -.137E+01 0.934E+00 0.279E-04 0.937E-04 0.212E-04
-.304E+02 -.195E+02 0.282E+02 0.327E+02 0.201E+02 -.302E+02 -.226E+01 -.647E+00 0.203E+01 -.542E-05 0.901E-04 -.188E-04
-.213E+02 -.284E+02 -.249E+02 0.221E+02 0.295E+02 0.276E+02 -.811E+00 -.106E+01 -.271E+01 -.242E-04 0.799E-04 0.223E-04
-.579E+02 -.773E+02 0.463E+00 0.645E+02 0.830E+02 -.906E+00 -.634E+01 -.560E+01 0.504E+00 -.581E-03 -.352E-03 0.423E-04
-----------------------------------------------------------------------------------------------
-.250E+02 -.218E+02 -.201E+02 -.142E-13 -.199E-12 -.165E-13 0.250E+02 0.218E+02 0.201E+02 0.224E-03 0.114E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63449 2.54990 4.91043 -0.014634 0.004561 -0.036239
5.28691 4.87093 3.69428 0.031775 -0.057919 -0.002074
3.18243 3.60643 6.93154 -0.029753 0.035104 -0.005823
2.66843 6.13818 6.01958 -0.223557 -0.113140 0.012107
3.28333 2.39654 5.82597 -0.006225 -0.000616 -0.001320
5.85558 3.45126 4.29652 0.005441 0.000116 0.000488
2.50045 5.06870 7.26997 0.000801 0.039436 -0.056979
5.52644 6.49904 3.61114 0.047998 -0.034633 0.015602
3.38674 1.10877 6.56052 0.008251 -0.000616 0.015768
2.09159 2.41374 4.92960 0.016183 0.018738 0.006961
6.45668 2.66706 3.18654 0.010723 0.013496 0.010536
6.84075 3.73992 5.38124 -0.011145 0.001724 -0.029282
1.03186 4.90953 7.42426 0.005801 -0.057413 0.028860
3.16939 5.56115 8.50629 -0.011770 0.021181 -0.014868
4.26192 7.14874 3.17578 -0.047218 0.003385 -0.016721
6.61467 6.80948 2.63749 -0.006598 0.018689 0.030480
5.90617 7.02365 4.96347 -0.012885 0.011259 -0.019244
3.40305 6.76217 5.98597 0.236814 0.096648 0.061748
-----------------------------------------------------------------------------------
total drift: 0.024126 -0.012397 0.004370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4032805931 eV
energy without entropy= -90.4228486293 energy(sigma->0) = -90.40980327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.219
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.952 0.010 4.205
5 0.671 0.958 0.308 1.936
6 0.670 0.957 0.309 1.936
7 0.674 0.960 0.298 1.932
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 160.727
User time (sec): 159.935
System time (sec): 0.792
Elapsed time (sec): 160.942
Maximum memory used (kb): 888552.
Average memory used (kb): N/A
Minor page faults: 142440
Major page faults: 0
Voluntary context switches: 2230