iterations/neb0_image04_iter151_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 03:31:49
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 0.246 0.486- 6 1.63 5 1.64
2 0.532 0.496 0.412- 6 1.65 8 1.66
3 0.305 0.353 0.679- 5 1.63 7 1.65
4 0.309 0.593 0.573- 18 0.97 7 1.64
5 0.326 0.230 0.574- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.262 0.510 0.705- 14 1.48 13 1.50 4 1.64 3 1.65
8 0.550 0.661 0.401- 15 1.49 16 1.51 17 1.51 2 1.66
9 0.336 0.104 0.653- 5 1.48
10 0.214 0.222 0.475- 5 1.49
11 0.647 0.288 0.320- 6 1.48
12 0.691 0.349 0.550- 6 1.49
13 0.114 0.522 0.726- 7 1.50
14 0.343 0.555 0.821- 7 1.48
15 0.420 0.734 0.412- 8 1.49
16 0.605 0.690 0.264- 8 1.51
17 0.645 0.711 0.507- 8 1.51
18 0.260 0.666 0.533- 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)
0.464085100 0.246401020 0.486081200
0.532394820 0.496153920 0.412111250
0.305483150 0.353124490 0.678628680
0.308817190 0.592822390 0.572684200
0.326120460 0.229633020 0.573649840
0.587670660 0.343730850 0.442894190
0.261634240 0.509538370 0.705369850
0.549663850 0.660660370 0.400635830
0.335606110 0.104347330 0.652804760
0.214496280 0.221676740 0.474921080
0.646807690 0.288052170 0.319746800
0.690881210 0.348849930 0.549638120
0.113746070 0.522457980 0.726241130
0.342743450 0.554704290 0.821117960
0.420072330 0.733677480 0.411528720
0.604918750 0.690194460 0.263573170
0.645115600 0.710719400 0.506880080
0.259829140 0.665773650 0.532551200
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)
0.46408510 0.24640102 0.48608120
0.53239482 0.49615392 0.41211125
0.30548315 0.35312449 0.67862868
0.30881719 0.59282239 0.57268420
0.32612046 0.22963302 0.57364984
0.58767066 0.34373085 0.44289419
0.26163424 0.50953837 0.70536985
0.54966385 0.66066037 0.40063583
0.33560611 0.10434733 0.65280476
0.21449628 0.22167674 0.47492108
0.64680769 0.28805217 0.31974680
0.69088121 0.34884993 0.54963812
0.11374607 0.52245798 0.72624113
0.34274345 0.55470429 0.82111796
0.42007233 0.73367748 0.41152872
0.60491875 0.69019446 0.26357317
0.64511560 0.71071940 0.50688008
0.25982914 0.66577365 0.53255120
position of ions in cartesian coordinates (Angst):
4.64085100 2.46401020 4.86081200
5.32394820 4.96153920 4.12111250
3.05483150 3.53124490 6.78628680
3.08817190 5.92822390 5.72684200
3.26120460 2.29633020 5.73649840
5.87670660 3.43730850 4.42894190
2.61634240 5.09538370 7.05369850
5.49663850 6.60660370 4.00635830
3.35606110 1.04347330 6.52804760
2.14496280 2.21676740 4.74921080
6.46807690 2.88052170 3.19746800
6.90881210 3.48849930 5.49638120
1.13746070 5.22457980 7.26241130
3.42743450 5.54704290 8.21117960
4.20072330 7.33677480 4.11528720
6.04918750 6.90194460 2.63573170
6.45115600 7.10719400 5.06880080
2.59829140 6.65773650 5.32551200
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (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 : 640
total energy-change (2. order) : 0.3642231E+03 (-0.1435208E+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 = 981.16205493
-Hartree energ DENC = -2774.84299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97660671
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01100261
eigenvalues EBANDS = -274.78635818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.22312303 eV
energy without entropy = 364.23412564 energy(sigma->0) = 364.22679056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630233E+03 (-0.3501510E+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 = 981.16205493
-Hartree energ DENC = -2774.84299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97660671
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00892131
eigenvalues EBANDS = -637.82957300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.19983212 eV
energy without entropy = 1.19091081 energy(sigma->0) = 1.19685835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9694401E+02 (-0.9661957E+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 = 981.16205493
-Hartree energ DENC = -2774.84299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97660671
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02497544
eigenvalues EBANDS = -734.78963444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74417518 eV
energy without entropy = -95.76915063 energy(sigma->0) = -95.75250033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4365660E+01 (-0.4354680E+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 = 981.16205493
-Hartree energ DENC = -2774.84299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97660671
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03187125
eigenvalues EBANDS = -739.16219031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10983525 eV
energy without entropy = -100.14170650 energy(sigma->0) = -100.12045900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8301943E-01 (-0.8298691E-01)
number of electron 49.9999907 magnetization
augmentation part 2.6828420 magnetization
Broyden mixing:
rms(total) = 0.22270E+01 rms(broyden)= 0.22259E+01
rms(prec ) = 0.27397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2774.84299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97660671
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03133767
eigenvalues EBANDS = -739.24467615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19285468 eV
energy without entropy = -100.22419234 energy(sigma->0) = -100.20330056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8652959E+01 (-0.3070913E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1219807 magnetization
Broyden mixing:
rms(total) = 0.11623E+01 rms(broyden)= 0.11619E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2878.76716611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68477381
PAW double counting = 3107.62846949 -3046.05656966
entropy T*S EENTRO = 0.02974519
eigenvalues EBANDS = -631.85635479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53989595 eV
energy without entropy = -91.56964114 energy(sigma->0) = -91.54981102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8493756E+00 (-0.1808006E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0348626 magnetization
Broyden mixing:
rms(total) = 0.48234E+00 rms(broyden)= 0.48228E+00
rms(prec ) = 0.59175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.1347 1.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2906.00925236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79147315
PAW double counting = 4728.19913302 -4666.75067364
entropy T*S EENTRO = 0.02829498
eigenvalues EBANDS = -605.74670164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69052037 eV
energy without entropy = -90.71881535 energy(sigma->0) = -90.69995203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4019758E+00 (-0.5536311E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0562724 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16475E+00
rms(prec ) = 0.23088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.1724 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2922.04714946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05651845
PAW double counting = 5459.06686836 -5397.62636821
entropy T*S EENTRO = 0.02863981
eigenvalues EBANDS = -590.56425962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28854455 eV
energy without entropy = -90.31718436 energy(sigma->0) = -90.29809115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9626471E-01 (-0.1348345E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0599028 magnetization
Broyden mixing:
rms(total) = 0.43605E-01 rms(broyden)= 0.43582E-01
rms(prec ) = 0.91548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.3428 1.1225 1.1225 1.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2938.38639745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06015231
PAW double counting = 5748.42084589 -5687.03329725
entropy T*S EENTRO = 0.02828970
eigenvalues EBANDS = -575.07907915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19227983 eV
energy without entropy = -90.22056953 energy(sigma->0) = -90.20170973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8876524E-02 (-0.3922425E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0500261 magnetization
Broyden mixing:
rms(total) = 0.32668E-01 rms(broyden)= 0.32657E-01
rms(prec ) = 0.60988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
2.3540 2.3540 0.9555 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2946.49732879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39677273
PAW double counting = 5782.22534386 -5720.85053804
entropy T*S EENTRO = 0.02835796
eigenvalues EBANDS = -567.28321713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18340331 eV
energy without entropy = -90.21176127 energy(sigma->0) = -90.19285596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6048490E-02 (-0.1682483E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0578813 magnetization
Broyden mixing:
rms(total) = 0.23985E-01 rms(broyden)= 0.23962E-01
rms(prec ) = 0.41660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
2.4568 2.4568 1.1459 1.1459 0.9125 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2949.24910860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36896309
PAW double counting = 5711.17680661 -5649.75305706
entropy T*S EENTRO = 0.02796099
eigenvalues EBANDS = -564.55822295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18945180 eV
energy without entropy = -90.21741279 energy(sigma->0) = -90.19877213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5989555E-04 (-0.3653819E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0549843 magnetization
Broyden mixing:
rms(total) = 0.15382E-01 rms(broyden)= 0.15378E-01
rms(prec ) = 0.28757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.6324 2.6324 1.1587 1.1587 0.9228 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2951.20679456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44911317
PAW double counting = 5726.42646782 -5665.00823639
entropy T*S EENTRO = 0.02830636
eigenvalues EBANDS = -562.67545441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18939190 eV
energy without entropy = -90.21769826 energy(sigma->0) = -90.19882736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3146136E-02 (-0.4949902E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0523814 magnetization
Broyden mixing:
rms(total) = 0.89702E-02 rms(broyden)= 0.89527E-02
rms(prec ) = 0.18317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
3.0569 2.1845 2.1845 1.1570 1.1570 0.9454 0.8211 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2952.74063463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47887190
PAW double counting = 5723.74009548 -5662.31568376
entropy T*S EENTRO = 0.02835217
eigenvalues EBANDS = -561.18074533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19253804 eV
energy without entropy = -90.22089021 energy(sigma->0) = -90.20198876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3927319E-02 (-0.9843605E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0525964 magnetization
Broyden mixing:
rms(total) = 0.70013E-02 rms(broyden)= 0.70002E-02
rms(prec ) = 0.11778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
4.2021 2.4536 2.4536 1.1869 1.1869 0.9698 0.8723 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.24033852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50876137
PAW double counting = 5727.14185670 -5665.71270975
entropy T*S EENTRO = 0.02835760
eigenvalues EBANDS = -559.71959887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19646536 eV
energy without entropy = -90.22482296 energy(sigma->0) = -90.20591789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2783379E-02 (-0.6670618E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0519681 magnetization
Broyden mixing:
rms(total) = 0.35431E-02 rms(broyden)= 0.35408E-02
rms(prec ) = 0.62827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
4.9170 2.6578 2.2121 1.1554 1.1554 1.1377 1.1377 0.9477 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.90935653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51284628
PAW double counting = 5722.53457586 -5661.10733027
entropy T*S EENTRO = 0.02835525
eigenvalues EBANDS = -559.05554544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19924874 eV
energy without entropy = -90.22760398 energy(sigma->0) = -90.20870049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1711051E-02 (-0.4534426E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0530644 magnetization
Broyden mixing:
rms(total) = 0.32083E-02 rms(broyden)= 0.32049E-02
rms(prec ) = 0.49895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
5.7400 2.7754 2.2897 1.5522 0.9092 0.9092 1.1100 1.1100 0.9559 1.0448
1.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.75355985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49316024
PAW double counting = 5717.58268271 -5656.15273554
entropy T*S EENTRO = 0.02831510
eigenvalues EBANDS = -559.19602858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20095979 eV
energy without entropy = -90.22927489 energy(sigma->0) = -90.21039815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1119050E-02 (-0.1405302E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0530068 magnetization
Broyden mixing:
rms(total) = 0.18380E-02 rms(broyden)= 0.18375E-02
rms(prec ) = 0.27927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
5.9726 2.7822 2.0938 2.0938 1.1845 1.1845 1.0281 1.0281 0.9675 0.9141
0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.86276518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49429623
PAW double counting = 5719.47336694 -5658.04430504
entropy T*S EENTRO = 0.02832031
eigenvalues EBANDS = -559.08819821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20207884 eV
energy without entropy = -90.23039914 energy(sigma->0) = -90.21151894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5479727E-03 (-0.8483024E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0528641 magnetization
Broyden mixing:
rms(total) = 0.70926E-03 rms(broyden)= 0.70757E-03
rms(prec ) = 0.13148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
6.9629 3.6038 2.6319 2.1018 1.0918 1.0918 0.8931 0.8931 1.1560 1.1560
1.2356 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.84537266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49205895
PAW double counting = 5720.43934380 -5659.01037836
entropy T*S EENTRO = 0.02833262
eigenvalues EBANDS = -559.10381728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20262681 eV
energy without entropy = -90.23095943 energy(sigma->0) = -90.21207102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.2992730E-03 (-0.3729978E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0526558 magnetization
Broyden mixing:
rms(total) = 0.77732E-03 rms(broyden)= 0.77684E-03
rms(prec ) = 0.10610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.2626 3.8169 2.5191 2.3716 1.5219 1.1776 1.1776 1.0798 0.9567 0.9567
1.0597 1.0597 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.90473666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49477473
PAW double counting = 5722.57966833 -5661.15152452
entropy T*S EENTRO = 0.02833437
eigenvalues EBANDS = -559.04664846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20292608 eV
energy without entropy = -90.23126046 energy(sigma->0) = -90.21237087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1122368E-03 (-0.9624784E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0526255 magnetization
Broyden mixing:
rms(total) = 0.57359E-03 rms(broyden)= 0.57355E-03
rms(prec ) = 0.74729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9748
7.6105 4.4528 2.6082 2.6082 1.8231 1.1233 1.1233 0.8873 0.8873 1.3075
1.1679 1.1679 1.0226 0.9445 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.88169006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49370527
PAW double counting = 5721.63595141 -5660.20763068
entropy T*S EENTRO = 0.02833603
eigenvalues EBANDS = -559.06891640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20303832 eV
energy without entropy = -90.23137435 energy(sigma->0) = -90.21248366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5217994E-04 (-0.1402197E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0526936 magnetization
Broyden mixing:
rms(total) = 0.46370E-03 rms(broyden)= 0.46333E-03
rms(prec ) = 0.58644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
7.6288 4.4550 2.5572 2.5572 1.6637 1.6637 1.0344 1.0344 1.1472 1.1472
0.8861 0.8861 0.9714 0.9714 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.87006673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49328352
PAW double counting = 5721.11106156 -5659.68254690
entropy T*S EENTRO = 0.02833383
eigenvalues EBANDS = -559.08036191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20309050 eV
energy without entropy = -90.23142433 energy(sigma->0) = -90.21253511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6583017E-05 (-0.3241158E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0526936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.16205493
-Hartree energ DENC = -2954.87215617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49336401
PAW double counting = 5721.05540974 -5659.62695733
entropy T*S EENTRO = 0.02833279
eigenvalues EBANDS = -559.07829625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20309708 eV
energy without entropy = -90.23142987 energy(sigma->0) = -90.21254135
--------------------------------------------------------------------------------------------------------
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 -79.6996 2 -79.5043 3 -79.5583 4 -79.5652 5 -93.0580
6 -93.0701 7 -92.8965 8 -92.7050 9 -39.6353 10 -39.5565
11 -39.6707 12 -39.7039 13 -39.5001 14 -39.3546 15 -39.6754
16 -39.4273 17 -39.5600 18 -44.0247
E-fermi : -5.7056 XC(G=0): -2.6407 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -23.9418 2.00000
3 -23.5127 2.00000
4 -23.2359 2.00000
5 -14.0774 2.00000
6 -13.3611 2.00000
7 -12.6233 2.00000
8 -11.5022 2.00000
9 -10.4371 2.00000
10 -9.8462 2.00000
11 -9.3629 2.00000
12 -9.2456 2.00000
13 -8.7961 2.00000
14 -8.7891 2.00000
15 -8.3255 2.00000
16 -8.0656 2.00000
17 -7.8230 2.00000
18 -7.2503 2.00000
19 -7.1680 2.00000
20 -6.9479 2.00000
21 -6.7087 2.00000
22 -6.3593 2.00004
23 -6.1425 2.00843
24 -5.9339 2.06852
25 -5.8463 1.92200
26 -0.0475 0.00000
27 0.1953 0.00000
28 0.5204 0.00000
29 0.6455 0.00000
30 0.9553 0.00000
31 1.1723 0.00000
32 1.4059 0.00000
33 1.5210 0.00000
34 1.5864 0.00000
35 1.7519 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2230 2.00000
2 -23.9422 2.00000
3 -23.5133 2.00000
4 -23.2363 2.00000
5 -14.0776 2.00000
6 -13.3614 2.00000
7 -12.6237 2.00000
8 -11.5030 2.00000
9 -10.4359 2.00000
10 -9.8472 2.00000
11 -9.3659 2.00000
12 -9.2455 2.00000
13 -8.7949 2.00000
14 -8.7890 2.00000
15 -8.3259 2.00000
16 -8.0669 2.00000
17 -7.8238 2.00000
18 -7.2508 2.00000
19 -7.1687 2.00000
20 -6.9502 2.00000
21 -6.7090 2.00000
22 -6.3612 2.00004
23 -6.1438 2.00823
24 -5.9310 2.06756
25 -5.8506 1.93642
26 0.1348 0.00000
27 0.2629 0.00000
28 0.5036 0.00000
29 0.5849 0.00000
30 0.8450 0.00000
31 1.0170 0.00000
32 1.2714 0.00000
33 1.4339 0.00000
34 1.5981 0.00000
35 1.7216 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -23.9422 2.00000
3 -23.5132 2.00000
4 -23.2365 2.00000
5 -14.0770 2.00000
6 -13.3613 2.00000
7 -12.6254 2.00000
8 -11.5029 2.00000
9 -10.4320 2.00000
10 -9.8492 2.00000
11 -9.3661 2.00000
12 -9.2498 2.00000
13 -8.7959 2.00000
14 -8.7837 2.00000
15 -8.3273 2.00000
16 -8.0680 2.00000
17 -7.8265 2.00000
18 -7.2491 2.00000
19 -7.1688 2.00000
20 -6.9481 2.00000
21 -6.7083 2.00000
22 -6.3554 2.00004
23 -6.1477 2.00765
24 -5.9355 2.06897
25 -5.8429 1.91017
26 0.0070 0.00000
27 0.2621 0.00000
28 0.4654 0.00000
29 0.6935 0.00000
30 0.9565 0.00000
31 1.0528 0.00000
32 1.1600 0.00000
33 1.5639 0.00000
34 1.6695 0.00000
35 1.7164 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -23.9422 2.00000
3 -23.5132 2.00000
4 -23.2364 2.00000
5 -14.0775 2.00000
6 -13.3613 2.00000
7 -12.6238 2.00000
8 -11.5029 2.00000
9 -10.4371 2.00000
10 -9.8468 2.00000
11 -9.3633 2.00000
12 -9.2464 2.00000
13 -8.7961 2.00000
14 -8.7898 2.00000
15 -8.3251 2.00000
16 -8.0676 2.00000
17 -7.8234 2.00000
18 -7.2508 2.00000
19 -7.1688 2.00000
20 -6.9489 2.00000
21 -6.7091 2.00000
22 -6.3594 2.00004
23 -6.1437 2.00824
24 -5.9344 2.06867
25 -5.8477 1.92691
26 0.0182 0.00000
27 0.2127 0.00000
28 0.5481 0.00000
29 0.6875 0.00000
30 0.7566 0.00000
31 1.2678 0.00000
32 1.3325 0.00000
33 1.4440 0.00000
34 1.5724 0.00000
35 1.6844 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -23.9422 2.00000
3 -23.5132 2.00000
4 -23.2364 2.00000
5 -14.0769 2.00000
6 -13.3614 2.00000
7 -12.6254 2.00000
8 -11.5031 2.00000
9 -10.4304 2.00000
10 -9.8497 2.00000
11 -9.3687 2.00000
12 -9.2492 2.00000
13 -8.7945 2.00000
14 -8.7830 2.00000
15 -8.3272 2.00000
16 -8.0685 2.00000
17 -7.8265 2.00000
18 -7.2489 2.00000
19 -7.1687 2.00000
20 -6.9496 2.00000
21 -6.7077 2.00000
22 -6.3568 2.00004
23 -6.1482 2.00757
24 -5.9320 2.06791
25 -5.8462 1.92168
26 0.1922 0.00000
27 0.2962 0.00000
28 0.5321 0.00000
29 0.5913 0.00000
30 0.8035 0.00000
31 1.0749 0.00000
32 1.1916 0.00000
33 1.3756 0.00000
34 1.4690 0.00000
35 1.6702 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2228 2.00000
2 -23.9422 2.00000
3 -23.5132 2.00000
4 -23.2365 2.00000
5 -14.0770 2.00000
6 -13.3613 2.00000
7 -12.6254 2.00000
8 -11.5029 2.00000
9 -10.4316 2.00000
10 -9.8493 2.00000
11 -9.3661 2.00000
12 -9.2501 2.00000
13 -8.7955 2.00000
14 -8.7838 2.00000
15 -8.3264 2.00000
16 -8.0693 2.00000
17 -7.8263 2.00000
18 -7.2491 2.00000
19 -7.1685 2.00000
20 -6.9482 2.00000
21 -6.7078 2.00000
22 -6.3548 2.00004
23 -6.1484 2.00755
24 -5.9353 2.06892
25 -5.8437 1.91280
26 0.0342 0.00000
27 0.2722 0.00000
28 0.5486 0.00000
29 0.6999 0.00000
30 0.9003 0.00000
31 1.0057 0.00000
32 1.3243 0.00000
33 1.4511 0.00000
34 1.5307 0.00000
35 1.5675 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -23.9422 2.00000
3 -23.5132 2.00000
4 -23.2364 2.00000
5 -14.0776 2.00000
6 -13.3614 2.00000
7 -12.6238 2.00000
8 -11.5031 2.00000
9 -10.4355 2.00000
10 -9.8473 2.00000
11 -9.3658 2.00000
12 -9.2457 2.00000
13 -8.7946 2.00000
14 -8.7891 2.00000
15 -8.3252 2.00000
16 -8.0681 2.00000
17 -7.8235 2.00000
18 -7.2504 2.00000
19 -7.1688 2.00000
20 -6.9504 2.00000
21 -6.7085 2.00000
22 -6.3604 2.00004
23 -6.1440 2.00820
24 -5.9311 2.06759
25 -5.8511 1.93823
26 0.1302 0.00000
27 0.3072 0.00000
28 0.5531 0.00000
29 0.6889 0.00000
30 0.8306 0.00000
31 1.0115 0.00000
32 1.2566 0.00000
33 1.3849 0.00000
34 1.5009 0.00000
35 1.6420 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -23.9417 2.00000
3 -23.5129 2.00000
4 -23.2360 2.00000
5 -14.0768 2.00000
6 -13.3611 2.00000
7 -12.6252 2.00000
8 -11.5027 2.00000
9 -10.4298 2.00000
10 -9.8495 2.00000
11 -9.3683 2.00000
12 -9.2491 2.00000
13 -8.7938 2.00000
14 -8.7828 2.00000
15 -8.3261 2.00000
16 -8.0694 2.00000
17 -7.8259 2.00000
18 -7.2479 2.00000
19 -7.1679 2.00000
20 -6.9492 2.00000
21 -6.7068 2.00000
22 -6.3556 2.00004
23 -6.1483 2.00756
24 -5.9315 2.06773
25 -5.8463 1.92218
26 0.1847 0.00000
27 0.3155 0.00000
28 0.5696 0.00000
29 0.6263 0.00000
30 0.8742 0.00000
31 1.1153 0.00000
32 1.2292 0.00000
33 1.3560 0.00000
34 1.4581 0.00000
35 1.6462 0.00000
--------------------------------------------------------------------------------------------------------
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
13.681 -16.764 -0.039 -0.021 0.005 0.050 0.027 -0.006
-16.764 20.570 0.050 0.027 -0.006 -0.063 -0.034 0.007
-0.039 0.050 -10.257 0.019 -0.050 12.671 -0.026 0.067
-0.021 0.027 0.019 -10.253 0.060 -0.026 12.666 -0.080
0.005 -0.006 -0.050 0.060 -10.339 0.067 -0.080 12.781
0.050 -0.063 12.671 -0.026 0.067 -15.573 0.035 -0.090
0.027 -0.034 -0.026 12.666 -0.080 0.035 -15.565 0.107
-0.006 0.007 0.067 -0.080 12.781 -0.090 0.107 -15.720
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.139 0.071 -0.016 0.056 0.029 -0.007
0.578 0.141 0.128 0.069 -0.015 0.025 0.013 -0.003
0.139 0.128 2.290 -0.040 0.101 0.292 -0.026 0.068
0.071 0.069 -0.040 2.286 -0.122 -0.026 0.287 -0.082
-0.016 -0.015 0.101 -0.122 2.457 0.068 -0.083 0.404
0.056 0.025 0.292 -0.026 0.068 0.042 -0.008 0.019
0.029 0.013 -0.026 0.287 -0.083 -0.008 0.042 -0.023
-0.007 -0.003 0.068 -0.082 0.404 0.019 -0.023 0.075
------------------------ 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 79.68699 1112.60768 -211.13475 -26.66215 -142.39388 -652.59444
Hartree 833.56693 1515.33193 605.98649 -13.63980 -79.86269 -476.80085
E(xc) -204.33607 -203.42748 -204.47374 -0.08091 -0.24623 -0.36448
Local -1500.41443 -3174.45579 -986.15968 32.56471 210.86457 1119.97157
n-local 15.76879 15.44322 16.49284 -0.48728 0.05971 0.64212
augment 7.87571 6.30760 7.90768 0.61416 0.60676 0.17032
Kinetic 757.55269 716.67801 761.89465 8.22894 10.51275 7.77585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7663376 -3.9817743 -1.9534546 0.5376801 -0.4590052 -1.1999025
in kB -4.4321634 -6.3795085 -3.1297807 0.8614588 -0.7354077 -1.9224566
external PRESSURE = -4.6471509 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.180E+03 0.690E+02 0.485E+02 -.196E+03 -.777E+02 -.185E+01 0.161E+02 0.883E+01 -.397E-04 -.312E-03 0.419E-03
-.536E+02 -.494E+02 0.108E+03 0.393E+02 0.470E+02 -.112E+03 0.145E+02 0.233E+01 0.385E+01 0.342E-03 -.168E-03 0.260E-03
0.631E+02 0.799E+02 -.170E+03 -.581E+02 -.854E+02 0.186E+03 -.519E+01 0.548E+01 -.158E+02 -.738E-04 -.850E-03 0.225E-03
0.476E+02 -.135E+03 0.249E+02 -.170E+02 0.121E+03 -.350E+02 -.306E+02 0.143E+02 0.982E+01 0.415E-03 0.523E-04 0.491E-04
0.997E+02 0.151E+03 -.166E+01 -.102E+03 -.153E+03 0.131E+01 0.239E+01 0.246E+01 0.223E+00 -.108E-02 0.957E-04 0.114E-02
-.165E+03 0.605E+02 0.404E+02 0.169E+03 -.617E+02 -.410E+02 -.403E+01 0.183E+01 0.431E+00 0.144E-02 -.729E-03 0.120E-04
0.986E+02 -.669E+02 -.153E+03 -.994E+02 0.695E+02 0.155E+03 0.736E+00 -.283E+01 -.150E+01 0.365E-03 -.536E-03 -.592E-03
-.557E+02 -.145E+03 0.491E+02 0.568E+02 0.149E+03 -.504E+02 -.826E+00 -.407E+01 0.113E+01 0.130E-03 0.141E-02 0.507E-04
0.569E+01 0.442E+02 -.252E+02 -.545E+01 -.470E+02 0.269E+02 -.201E+00 0.269E+01 -.171E+01 -.820E-04 -.218E-04 0.143E-04
0.427E+02 0.186E+02 0.292E+02 -.450E+02 -.188E+02 -.312E+02 0.232E+01 0.175E+00 0.209E+01 -.560E-04 -.513E-04 0.735E-04
-.306E+02 0.221E+02 0.405E+02 0.320E+02 -.234E+02 -.434E+02 -.130E+01 0.122E+01 0.271E+01 0.139E-03 -.150E-03 0.166E-04
-.453E+02 0.641E+01 -.268E+02 0.475E+02 -.629E+01 0.292E+02 -.221E+01 -.105E+00 -.226E+01 0.852E-04 -.888E-04 -.297E-04
0.477E+02 -.949E+01 -.193E+02 -.506E+02 0.969E+01 0.198E+02 0.305E+01 -.265E+00 -.428E+00 -.727E-04 -.664E-04 0.316E-04
-.134E+02 -.199E+02 -.473E+02 0.151E+02 0.209E+02 0.499E+02 -.179E+01 -.976E+00 -.248E+01 0.182E-04 0.518E-05 -.284E-05
0.185E+02 -.369E+02 0.150E+02 -.210E+02 0.384E+02 -.149E+02 0.264E+01 -.152E+01 -.234E+00 0.200E-04 0.154E-03 0.707E-04
-.188E+02 -.197E+02 0.383E+02 0.199E+02 0.202E+02 -.409E+02 -.108E+01 -.583E+00 0.275E+01 0.545E-04 0.169E-03 -.119E-04
-.321E+02 -.260E+02 -.201E+02 0.337E+02 0.268E+02 0.220E+02 -.187E+01 -.991E+00 -.209E+01 -.596E-04 0.113E-03 -.373E-04
0.589E+02 -.829E+02 0.399E+02 -.632E+02 0.893E+02 -.435E+02 0.408E+01 -.639E+01 0.368E+01 0.311E-03 -.309E-03 0.249E-03
-----------------------------------------------------------------------------------------------
0.212E+02 -.288E+02 -.899E+01 -.142E-13 -.284E-13 -.107E-12 -.212E+02 0.288E+02 0.899E+01 0.185E-02 -.128E-02 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64085 2.46401 4.86081 0.008026 -0.078518 0.131027
5.32395 4.96154 4.12111 0.226343 -0.063130 0.008885
3.05483 3.53124 6.78629 -0.144402 -0.030174 0.109063
3.08817 5.92822 5.72684 0.032238 0.244730 -0.250879
3.26120 2.29633 5.73650 -0.111432 -0.024937 -0.125102
5.87671 3.43731 4.42894 -0.099046 0.669949 -0.179685
2.61634 5.09538 7.05370 -0.049042 -0.199434 0.234405
5.49664 6.60660 4.00636 0.279395 -0.191395 -0.112635
3.35606 1.04347 6.52805 0.041029 -0.025518 0.023676
2.14496 2.21677 4.74921 -0.037719 0.044647 0.072262
6.46808 2.88052 3.19747 0.048059 -0.098865 -0.220540
6.90881 3.48850 5.49638 0.001872 0.017106 0.169482
1.13746 5.22458 7.26241 0.146924 -0.063630 0.038561
3.42743 5.54704 8.21118 -0.123535 -0.016558 0.120957
4.20072 7.33677 4.11529 0.133858 -0.037871 -0.107814
6.04919 6.90194 2.63573 0.017878 -0.016343 0.217848
6.45116 7.10719 5.06880 -0.226457 -0.106671 -0.220936
2.59829 6.65774 5.32551 -0.143991 -0.023386 0.091426
-----------------------------------------------------------------------------------
total drift: 0.015678 -0.002752 -0.000498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2030970829 eV
energy without entropy= -90.2314298729 energy(sigma->0) = -90.21254135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.979 0.005 4.219
2 1.232 2.968 0.004 4.204
3 1.234 2.980 0.005 4.219
4 1.241 2.969 0.010 4.221
5 0.671 0.959 0.311 1.940
6 0.669 0.960 0.310 1.940
7 0.674 0.964 0.306 1.944
8 0.683 0.957 0.197 1.837
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.106
User time (sec): 158.214
System time (sec): 0.892
Elapsed time (sec): 159.455
Maximum memory used (kb): 888136.
Average memory used (kb): N/A
Minor page faults: 171512
Major page faults: 0
Voluntary context switches: 5413