The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear Xiao Deng,

Which version of ABINIT are you using? please note that metallic
ocupancies were not implemented in versions 4.6.5, in fact the first
implementation of metallic ocupancies in GW appeared in 5.xx versions.
So if you insist on using this scheme then I would like to ask you to
switch to version 5.1.4, but as stated in the web  it has to be used
"with some caution".
regarding "ppmfrq" you do not need to specify it, normally the code will
set it equal to plasma frequency of the system.

I hope this might help,

Riad


On Sun, 2006-09-24 at 23:23 -0700, Deyu Lu wrote:
> Hi, Xiao Deng:
>     Just to add my two cents. There are a few things that don't seem
> correct. First, the epsilion^-1 matrix is incorrect. The static dielectric
> constant of InAs is about 12.3, while it is 1.0 in your output.
> Please also check the chi0, epsilon, epsilon^-1 matrix in your log file. If 
>  
> you found the similar problem, then you must fix the problem in your
> epsilon calculation first. Second, you need to specify the ppmfrq in your
> input when you use the default ppmodel (Godby scheme). Third, the total
> number of electrons doesn't look right. Shall it be 8 instead of 16?
> 
>      Best
>      Deyu Lu
> 
> > Dear Riad Shaltaf and Fabien Bruneval ,
> > 
> > These days, I have carefully checked and modifed the input file, and
> > found
> > that , as F. Bruneval pointed out, InAs (band gap 0.34eV) should be
> > treated
> > as meltallic in LDA. In the following input file, after I added occopt=4
> > and
> > tsmear=0.05 into the InAs input file, the Abinit can successfully
> > finished
> > the 2nd step screening calculation. However, during the calculation of
> > the
> > 3rd step of the GW calculation, a fatal error occured, which said,
> > 
> > newocc : BUG -
> >   nelect must be a positive number, while
> >   the calling routine ask nelect= -1.98713687E+00.
> >   Action : contact ABINIT group.
> > 
> >  Delivered    5 WARNINGs and   3 COMMENTs to log file.
> > 
> >  leave_new : decision taken to exit ...
> > What happened to the Abinit software? Is there a bug? What's the reason?
> > Can
> > I overcome? Please give me some advice. Any response will be sincerely
> > appreciated! The 4 associated files are attached in the following.
> > 
> > Thanks
> > Xiao Deng
> > 
> > 2006/9/15, Fabien Bruneval <fabien.bruneval@polytechnique.fr>:
> > 
> > > Furthermore, I guess that InAs is metallic in LDA. Therefore, you
> > should
> > > add a smearing of the electronic population (keywords occopt and
> > tsmear)
> > > and also increase the number of bands in the LDA calculations.
> > >
> > > Good luck.
> > >
> > > Fabien
> > 
> > 
> > 
> > 1. InAs.files
> > ----------------
> > InAs.in
> > InAs.out
> > InAsi
> > InAso
> > InAs
> > ../../abinit-4.6.5/Psps_for_tests/lda_fhi/49-In-4d.LDA.fhi
> > ../../abinit-4.6.5/Psps_for_tests/lda_fhi/33-As.LDA.fhi
> > 
> > ===============================
> > 2. InAs.in
> > ----------------
> > # Crystalline InAs
> > # Calculation of the GW corrections
> > # Dataset 1: ground state calculation and of the kss file for 10 k-points
> > in
> > IBZ
> > # Dataset 2: calculation of the screening (epsilon^-1 matrix for W)
> > # Dataset 3: calculation of the Self-Energy matrix elements (GW
> > corrections)
> > 
> > ndtset      3
> > 
> > # Definition of parameters for the calculation of the KSS file
> > nbandkss1   -1         # Number of bands in KSS file (-1 means the
> > maximum
> > possible)
> > 
> > kssform 1          #added
> > 
> > nband1      30         # Number of (occ and empty) bands to be computed
> > istwfk1     10*1
> > 
> > #mpspso 1     #added
> > 
> > 
> > # Calculation of the screening (epsilon^-1 matrix)
> > optdriver2  3        # Screening calculation
> > getkss2     -1       # Obtain KSS file from previous dataset
> > nband2      30       # Bands to be used in the screening calculation
> > ecutwfn2    2.1      # Cut-off energy of the planewave set to represent
> > the
> > wavefunctions
> > ecuteps2    3.6      # Cut-off energy of the planewave set to represent
> > the
> > dielectric matrix
> > #ppmfrq2    16.7 eV  # Imaginary frequency where to calculate the
> > screening
> > 
> > # Calculation of the Self-Energy matrix elements (GW corrections)
> > optdriver3  4        # Self-Energy calculation
> > getkss3     -2       # Obtain KSS file from dataset 1
> > getscr3     -1       # Obtain SCR file from previous dataset
> > nband3      30       # Bands to be used in the Self-Energy calculation
> > ecutwfn3     10.0     # Planewaves to be used to represent the
> > wavefunctions
> > ecutsigx3     12.0     # Dimension of the G sum in Sigma_x
> >                      # (the dimension in Sigma_c is controlled by npweps)
> > nkptgw3      1                # number of k-point where to calculate the
> > GW
> > correction
> > kptgw3                       # k-points
> >   -0.125 0 0
> > bdgw3       14  15             # calculate GW corrections for bands from
> > 4
> > to 5
> > 
> > 
> > # Data common to the three different datasets
> > 
> > # Definition of the unit cell: fcc
> > acell  3*11.4        # This is equivalent to   11.4 11.4 11.4
> > rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
> >        0.5  0.0  0.5
> >        0.5  0.5  0.0
> > 
> > # Definition of the atom types
> > ntypat  2         # There is only one type of atom
> > znucl 49 33          # The keyword "znucl" refers to the atomic number of
> > the
> >                   # possible type(s) of atom. The pseudopotential(s)
> >                   # mentioned in the "files" file must correspond
> >                   # to the type(s) of atom. Here, the types are In and
> > As,
> > respectively.
> > 
> > # Definition of the atoms
> > natom 2           # There are two atoms
> > typat  1 2        # In belogns to type 1, and As to type 2.
> > xred              # Reduced coordinate of atoms
> >       0.0  0.0  0.0
> >       0.25 0.25 0.25
> > 
> > 
> > # Definition of the k-point grid
> > kptopt  1            # Option for the automatic generation of k points,
> > nkpt    10
> > ngkpt   4 4 4
> > nshiftk 4
> > shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
> >         0.5 0.0 0.0
> >         0.0 0.5 0.0
> >         0.0 0.0 0.5
> > 
> > occopt 4
> > tsmear 0.05
> > ixc 7
> > 
> > # Use only symmorphic operations
> > symmorphi 0
> > 
> > # Definition of the planewave basis set (at convergence 16 Rydberg 8
> > Hartree)
> > ecut 10          # Maximal kinetic energy cut-off, in Hartree
> > 
> > # Definition of the SCF procedure
> > nstep   15        # Maximal number of SCF cycles
> > toldfe  1.0d-6
> > #diemac  12.0
> > 
> > ===============================
> > 3. InAs.out
> > ----------------
> > ...
> > ...
> > ...
> >  calculating at frequencies omega [eV]:
> >   1   0.00   0.00
> >   2   0.00   0.00
> >  dielectric constant =   1.0000
> >  dielectric constant without local fields =   1.0000
> > 
> >  dielectric constant =   1.0000
> >  dielectric constant without local fields =   1.0000
> > 
> > 
> >
> ================================================================================
> > == DATASET  3
> > ==================================================================
> > 
> >  mkfilename : getscr/=0, take file _SCR from output of DATASET   2.
> > 
> >  mkfilename : getkss/=0, take file _KSS from output of DATASET   1.
> > 
> >  SIGMA: Calculation of the GW corrections
> > 
> >  Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and
> > L.
> > Reining.
> >  Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
> > 
> >  Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> > (Bohr,Bohr^-1):
> >  R(1)=  0.0000000  5.7000000  5.7000000  G(1)= -0.0877193  0.0877193
> > 0.0877193
> >  R(2)=  5.7000000  0.0000000  5.7000000  G(2)=  0.0877193 -0.0877193
> > 0.0877193
> >  R(3)=  5.7000000  5.7000000  0.0000000  G(3)=  0.0877193  0.0877193 -
> > 0.0877193
> >  Unit cell volume ucvol=  3.7038600E+02 bohr^3
> >  Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01
> > degrees
> > 
> >   k       eigenvalues [eV]
> >   1        -11.93 -10.03  -9.98  -9.79  -9.48  -8.94  -3.79  -0.98  -0.92
> > 1.67
> >              3.01   5.03   5.06   7.87   9.08  10.35  11.11  12.97  14.02
> > 17.03
> >             17.38  17.42  19.80  20.77  21.79  23.22  25.21  25.91  26.68
> > 27.64
> > 
> >   2        -11.49 -10.07 -10.07  -9.73  -9.49  -8.67  -6.30  -2.02  -1.30
> > 1.35
> >              4.27   5.21   6.82   8.78  10.21  10.94  11.46  13.36  14.93
> > 16.70
> >             18.10  19.03  19.96  21.24  21.28  22.88  23.16  23.69  24.51
> > 25.47
> > 
> >   3        -11.61  -9.85  -9.60  -9.48  -9.03  -8.79  -5.23  -2.11  -1.80
> > 2.05
> >              2.77   6.02   6.60   8.40  11.04  11.36  12.66  13.86  14.89
> > 15.36
> >             15.92  17.61  18.62  20.99  21.90  22.46  23.57  24.50  24.70
> > 25.26
> > 
> >   4        -11.52 -10.00  -9.64  -9.40  -9.15  -8.81  -5.79  -2.70  -1.50
> > 2.30
> >              3.95   5.17   6.48   8.82  10.32  11.15  12.03  13.94  15.04
> > 16.76
> >             17.11  18.38  19.86  20.53  21.50  22.11  22.74  23.76  24.16
> > 25.48
> > 
> >   5        -11.72  -9.87  -9.86  -9.45  -9.43  -8.83  -4.76  -1.84  -0.55
> > 1.39
> >              4.47   4.50   5.36   8.69   8.90  10.36  11.77  13.72  15.23
> > 16.45
> >             17.26  17.70  18.65  21.08  21.92  23.45  24.43  24.75  26.02
> > 26.49
> > 
> >   6        -11.50  -9.97  -9.77  -9.40  -9.18  -8.63  -6.33  -3.21  -1.54
> > 2.04
> >              4.63   6.03   6.56   8.16   9.75  11.39  13.00  15.08  15.19
> > 15.42
> >             18.94  19.10  19.62  20.08  20.87  21.63  22.27  23.71  23.78
> > 24.74
> > 
> >   7        -11.47  -9.99  -9.88  -9.35  -9.07  -8.77  -6.45  -2.78  -2.31
> > 1.84
> >              2.58   7.40   8.00   9.17  11.58  11.82  13.23  13.51  15.42
> > 16.78
> >             16.83  17.23  17.81  18.86  20.44  20.59  21.82  23.79  25.41
> > 25.47
> > 
> >   8        -11.29  -9.64  -9.39  -9.06  -8.98  -8.16  -6.50  -3.19  -2.33
> > 2.71
> >              4.08   5.60   7.13   8.74  11.38  11.82  12.71  14.52  15.37
> > 16.32
> >             17.37  18.43  19.14  20.02  20.48  21.37  22.71  23.49  23.76
> > 24.69
> > 
> >   9        -12.15  -9.83  -9.45  -9.45  -8.97  -8.97  -2.39   0.05   0.05
> > 0.59
> >              3.74   3.81   3.81   7.50   9.61   9.61  10.12  12.46  12.46
> > 14.28
> >             20.23  20.23  20.32  22.26  22.90  22.90  25.49  25.49  26.07
> > 27.68
> > 
> >  10        -11.66  -9.77  -9.77  -9.46  -9.46  -9.21  -5.68  -0.87  -0.87
> > 0.33
> >              4.64   4.64   6.50   7.93   9.97   9.97  12.14  14.61  14.61
> > 15.71
> >             17.29  17.29  19.73  22.93  23.01  23.18  23.18  24.87  24.87
> > 25.50
> > 
> > 
> >  test on the normalization of the wavefunctions
> >  min sum_G |a(n,k,G)| =  0.975886
> >  max sum_G |a(n,k,G)| =  0.999994
> >  test on the orthogonalization of the wavefunctions
> >  min sum_G a(n,k,G)* a(n",k,G) =  0.000000
> >  max sum_G a(n,k,G)* a(n",k,G) =  0.011124
> > 
> >  setmesh: mesh size selected =  18x 18x 18
> >  setmesh: total size of FFT array nr =     5832
> > 
> > ===============================
> > 4. InAs_log
> > ----------------
> > ...
> > ...
> > ...
> >  identifying k-points
> >  number of k-points in irreducible wedge (IBZ)  10
> >  k-points [reciprocal lattice units]          weights
> >   1   -0.125000   -0.250000    0.000000       0.500000
> >   2   -0.125000    0.500000    0.000000       0.500000
> >   3   -0.250000   -0.375000    0.000000       0.500000
> >   4   -0.125000   -0.375000    0.125000       1.000000
> >   5   -0.125000    0.250000    0.000000       0.500000
> >   6   -0.250000    0.375000    0.000000       0.500000
> >   7   -0.375000    0.500000    0.000000       0.500000
> >   8   -0.250000    0.500000    0.125000       1.000000
> >   9   -0.125000    0.000000    0.000000       0.166667
> >  10   -0.375000    0.000000    0.000000       0.166667
> >  together with the 24 symmetry operations and inversion
> >  have yielded  256 k-points in Brillouin Zone (BZ):
> >     1-0.125-0.250 0.000  0.250 0.250 0.125  0.125 0.125-0.125
> > -0.250-0.125
> > 0.000
> >     5 0.125-0.125 0.125  0.250 0.125 0.250 -0.125 0.000-0.250 -0.250
> > 0.000-0.125
> >     9 0.000-0.250-0.125  0.125 0.250 0.250  0.000-0.125-0.250 -0.125
> > 0.125
> > 0.125
> >    13 0.125 0.250 0.000 -0.250-0.250-0.125 -0.125-0.125 0.125  0.250
> > 0.125
> > 0.000
> >    17-0.125 0.125-0.125 -0.250-0.125-0.250  0.125 0.000 0.250  0.250
> > 0.000
> > 0.125
> >    21 0.000 0.250 0.125 -0.125-0.250-0.250  0.000 0.125 0.250
> > 0.125-0.125-0.125
> >    25-0.125 0.500 0.000 -0.500-0.500-0.625  0.125 0.125 0.625 
> > 0.500-0.125
> > 0.000
> >    29 0.125 0.625 0.125 -0.500-0.625-0.500 -0.125 0.000 0.500  0.500
> > 0.000-0.125
> >    33 0.000 0.500-0.125 -0.625-0.500-0.500  0.000-0.125 0.500  0.625
> > 0.125
> > 0.125
> >    37 0.125-0.500 0.000  0.500 0.500 0.625 -0.125-0.125-0.625 -0.500
> > 0.125
> > 0.000
> >    41-0.125-0.625-0.125  0.500 0.625 0.500  0.125 0.000-0.500 -0.500
> > 0.000
> > 0.125
> >    45 0.000-0.500 0.125  0.625 0.500 0.500  0.000 0.125-0.500 -
> > 0.625-0.125-0.125
> >    49-0.250-0.375 0.000  0.375 0.375 0.125  0.250 0.250-0.125
> > -0.375-0.250
> > 0.000
> >    53 0.250-0.125 0.250  0.375 0.125 0.375 -0.250 0.000-0.375 -0.375
> > 0.000-0.250
> >    57 0.000-0.375-0.250  0.125 0.375 0.375  0.000-0.250-0.375 -0.125
> > 0.250
> > 0.250
> >    61 0.250 0.375 0.000 -0.375-0.375-0.125 -0.250-0.250 0.125  0.375
> > 0.250
> > 0.000
> >    65-0.250 0.125-0.250 -0.375-0.125-0.375  0.250 0.000 0.375  0.375
> > 0.000
> > 0.250
> >    69 0.000 0.375 0.250 -0.125-0.375-0.375  0.000 0.250 0.375
> > 0.125-0.250-0.250
> >    73-0.125-0.375 0.125  0.500 0.375 0.250  0.125 0.250-0.250 -
> > 0.500-0.250-0.125
> >    77 0.125-0.250 0.250  0.500 0.250 0.375 -0.125 0.125-0.375 -
> > 0.500-0.125-0.250
> >    81 0.250-0.250 0.125  0.375 0.250 0.500 -0.250-0.125-0.500 -0.375
> > 0.125-0.125
> >    85-0.250-0.500-0.125  0.375 0.500 0.250  0.250 0.125-0.250
> > -0.375-0.125
> > 0.125
> >    89-0.125-0.500-0.250  0.250 0.500 0.375  0.125-0.125-0.375 -0.250
> > 0.125
> > 0.250
> >    93 0.125-0.375-0.125  0.250 0.375 0.500 -0.125-0.250-0.500 -0.250
> > 0.250
> > 0.125
> >    97 0.125 0.375-0.125 -0.500-0.375-0.250 -0.125-0.250 0.250  0.500
> > 0.250
> > 0.125
> >   101-0.125 0.250-0.250 -0.500-0.250-0.375  0.125-0.125 0.375  0.500
> > 0.125
> > 0.250
> >   105-0.250 0.250-0.125 -0.375-0.250-0.500  0.250 0.125 0.500 
> > 0.375-0.125
> > 0.125
> >   109 0.250 0.500 0.125 -0.375-0.500-0.250 -0.250-0.125 0.250  0.375
> > 0.125-0.125
> >   113 0.125 0.500 0.250 -0.250-0.500-0.375 -0.125 0.125 0.375
> > 0.250-0.125-0.250
> >   117-0.125 0.375 0.125 -0.250-0.375-0.500  0.125 0.250 0.500
> > 0.250-0.250-0.125
> >   121-0.125 0.250 0.000 -0.250-0.250-0.375  0.125 0.125 0.375 
> > 0.250-0.125
> > 0.000
> >   125 0.125 0.375 0.125 -0.250-0.375-0.250 -0.125 0.000 0.250  0.250
> > 0.000-0.125
> >   129 0.000 0.250-0.125 -0.375-0.250-0.250  0.000-0.125 0.250  0.375
> > 0.125
> > 0.125
> >   133 0.125-0.250 0.000  0.250 0.250 0.375 -0.125-0.125-0.375 -0.250
> > 0.125
> > 0.000
> >   137-0.125-0.375-0.125  0.250 0.375 0.250  0.125 0.000-0.250 -0.250
> > 0.000
> > 0.125
> >   141 0.000-0.250 0.125  0.375 0.250 0.250  0.000 0.125-0.250 -
> > 0.375-0.125-0.125
> >   145-0.250 0.375 0.000 -0.375-0.375-0.625  0.250 0.250 0.625 
> > 0.375-0.250
> > 0.000
> >   149 0.250 0.625 0.250 -0.375-0.625-0.375 -0.250 0.000 0.375  0.375
> > 0.000-0.250
> >   153 0.000 0.375-0.250 -0.625-0.375-0.375  0.000-0.250 0.375  0.625
> > 0.250
> > 0.250
> >   157 0.250-0.375 0.000  0.375 0.375 0.625 -0.250-0.250-0.625 -0.375
> > 0.250
> > 0.000
> >   161-0.250-0.625-0.250  0.375 0.625 0.375  0.250 0.000-0.375 -0.375
> > 0.000
> > 0.250
> >   165 0.000-0.375 0.250  0.625 0.375 0.375  0.000 0.250-0.375 -
> > 0.625-0.250-0.250
> >   169-0.375 0.500 0.000 -0.500-0.500-0.875  0.375 0.375 0.875 
> > 0.500-0.375
> > 0.000
> >   173 0.375 0.875 0.375 -0.500-0.875-0.500 -0.375 0.000 0.500  0.500
> > 0.000-0.375
> >   177 0.000 0.500-0.375 -0.875-0.500-0.500  0.000-0.375 0.500  0.875
> > 0.375
> > 0.375
> >   181 0.375-0.500 0.000  0.500 0.500 0.875 -0.375-0.375-0.875 -0.500
> > 0.375
> > 0.000
> >   185-0.375-0.875-0.375  0.500 0.875 0.500  0.375 0.000-0.500 -0.500
> > 0.000
> > 0.375
> >   189 0.000-0.500 0.375  0.875 0.500 0.500  0.000 0.375-0.500 -
> > 0.875-0.375-0.375
> >   193-0.250 0.500 0.125 -0.375-0.500-0.750  0.250 0.375 0.750
> > 0.375-0.375-0.125
> >   197 0.250 0.750 0.375 -0.375-0.750-0.500 -0.250 0.125 0.500
> > 0.375-0.125-0.375
> >   201 0.375 0.750 0.250 -0.500-0.750-0.375 -0.375-0.125 0.375  0.500
> > 0.125-0.250
> >   205-0.375 0.375-0.125 -0.500-0.375-0.750  0.375 0.250 0.750 
> > 0.500-0.250
> > 0.125
> >   209-0.125 0.375-0.375 -0.750-0.375-0.500  0.125-0.250 0.500  0.750
> > 0.250
> > 0.375
> >   213 0.125 0.500-0.250 -0.750-0.500-0.375 -0.125-0.375 0.375  0.750
> > 0.375
> > 0.250
> >   217 0.250-0.500-0.125  0.375 0.500 0.750 -0.250-0.375-0.750 -0.375
> > 0.375
> > 0.125
> >   221-0.250-0.750-0.375  0.375 0.750 0.500  0.250-0.125-0.500 -0.375
> > 0.125
> > 0.375
> >   225-0.375-0.750-0.250  0.500 0.750 0.375  0.375 0.125-0.375
> > -0.500-0.125
> > 0.250
> >   229 0.375-0.375 0.125  0.500 0.375 0.750 -0.375-0.250-0.750 -0.500
> > 0.250-0.125
> >   233 0.125-0.375 0.375  0.750 0.375 0.500 -0.125 0.250-0.500 -
> > 0.750-0.250-0.375
> >   237-0.125-0.500 0.250  0.750 0.500 0.375  0.125 0.375-0.375 -
> > 0.750-0.375-0.250
> >   241-0.125 0.000 0.000  0.000 0.000-0.125  0.125 0.125 0.125 
> > 0.000-0.125
> > 0.000
> >   245 0.125 0.000 0.000  0.000 0.000 0.125 -0.125-0.125-0.125  0.000
> > 0.125
> > 0.000
> >   249-0.375 0.000 0.000  0.000 0.000-0.375  0.375 0.375 0.375 
> > 0.000-0.375
> > 0.000
> >   253 0.375 0.000 0.000  0.000 0.000 0.375 -0.375-0.375-0.375  0.000
> > 0.375
> > 0.000
> > 
> >  timing point number   50
> > -cpu time  =       2.48 seconds
> > -real time =       6.77 seconds
> > 
> >  total number of electrons =           18
> > 
> >  newocc : BUG -
> >   nelect must be a positive number, while
> >   the calling routine ask nelect= -1.98713687E+00.
> >   Action : contact ABINIT group.
> > 
> >  Delivered    5 WARNINGs and   3 COMMENTs to log file.
> > 
> >  leave_new : decision taken to exit ...
> > 
> 
-- 
Riad Shaltaf                       UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 28 50            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)