The ABINIT Users Mailing List ( CLOSED )

[geoffrey.stenuit@tyndall.ie]

Dear Abinit users,

Running abinit-5.2.4 compiled with pathscale (pathf90) on AMD Opteron 
(64bit), i experience some instabilities with the calculations of the band 
structure at k=0 when the npfft or npband input flags are different from 1 
and when wfoptalg is set to 4. In particular, i found that the eigenvalues 
become "NaN" when the number of bands that i request at this Gamma point is 
larger than the number of Valence band + 2 (i.e 128+2=130 in my GaAsN 64-atom 
supercell). On the other hand, when i request nband= 129 or 130, the programm 
is giving the correct eigenvalues (but i need to analyse more than 130 bands).
Do you think it is a bug in abinit, or an error when i compiled it, or ?

Please find below the input file i submitted.

Thank you for your help,

Regards,

Joe 

-------------------------------------------------------------
# Convergence with respect to the number of k points.

chkprim 0
# mgfft = 96 => nbr of processors: 1 or 2, 3, 4, 6, 8, 12, 16, 24,... ,48,96 
### Parallel FLAGS:
fftalg 401
wfoptalg 4 
fft_opt_lob 2
npband 2
npfft 1 ## mgfft=40 => 1,2,4,5,10,20 and 40 are OK
iprcch 0


#Definition of the unit cell
#Definition of the unit cell
acell 3*2.1203311987E+01          # This is equivalent to
rprim  1.0  0.0  0.0   # FCC primitive vectors (to be scaled by acell)
       0.0  1.0  0.0
       0.0  0.0  1.0

xcart              # This keyword indicate that the location of the atoms
 -1.74374822972885E-19  1.80698275312510E-19  1.09334001556395E-19
 -1.74374822972885E-19  1.80698275312510E-19  1.06016559933404E+01
 -1.74374822972885E-19  1.06016559933404E+01  1.09334001556395E-19
 -1.74374822972885E-19  1.06016559933404E+01  1.06016559933404E+01
  1.06016559933404E+01  1.80698275312510E-19  1.09334001556395E-19
  1.06016559933404E+01  1.80698275312510E-19  1.06016559933404E+01
  1.06016559933404E+01  1.06016559933404E+01  1.09334001556395E-19
  1.06016559933404E+01  1.06016559933404E+01  1.06016559933404E+01
  9.68225628470105E-03  5.16468510169365E+00  5.16468510169366E+00
 -9.68225628470105E-03  5.16468510169365E+00  1.60386268849871E+01
 -9.68225628470105E-03  1.60386268849870E+01  5.16468510169366E+00
  9.68225628470105E-03  1.60386268849870E+01  1.60386268849871E+01
  1.06013045001119E+01  5.29123892677001E+00  5.29123892677001E+00
  1.06020074865687E+01  5.29123892677001E+00  1.59120730599107E+01
  1.06020074865687E+01  1.59120730599107E+01  5.29123892677001E+00
  1.06013045001119E+01  1.59120730599107E+01  1.59120730599107E+01
  5.16468510169366E+00  9.68225628470109E-03  5.16468510169366E+00
  5.16468510169366E+00 -9.68225628470105E-03  1.60386268849871E+01
  5.29123892677001E+00  1.06013045001119E+01  5.29123892677001E+00
  5.29123892677001E+00  1.06020074865687E+01  1.59120730599107E+01
  1.60386268849871E+01 -9.68225628470105E-03  5.16468510169366E+00
  1.60386268849871E+01  9.68225628470109E-03  1.60386268849871E+01
  1.59120730599107E+01  1.06020074865687E+01  5.29123892677001E+00
  1.59120730599107E+01  1.06013045001119E+01  1.59120730599107E+01
  5.16468510169366E+00  5.16468510169365E+00  9.68225628470109E-03
  5.29123892677001E+00  5.29123892677001E+00  1.06013045001119E+01
  5.16468510169366E+00  1.60386268849870E+01 -9.68225628470106E-03
  5.29123892677001E+00  1.59120730599107E+01  1.06020074865687E+01
  1.60386268849871E+01  5.16468510169365E+00 -9.68225628470106E-03
  1.59120730599107E+01  5.29123892677001E+00  1.06020074865687E+01
  1.60386268849871E+01  1.60386268849870E+01  9.68225628470109E-03
  1.59120730599107E+01  1.59120730599107E+01  1.06013045001119E+01
  7.88922678674774E+00  2.64420766012477E+00  7.88922678674772E+00
  7.93032740139436E+00  2.64935519364036E+00  1.85539567930404E+01
  7.95231990242752E+00  1.32509920842532E+01  7.95231990242752E+00
  7.88922678674774E+00  1.33140851999330E+01  1.85591043265559E+01
  1.85539567930404E+01  2.64935519364036E+00  7.93032740139436E+00
  1.89681850257071E+01  2.23512696097355E+00  1.89681850257071E+01
  1.85591043265559E+01  1.33140851999330E+01  7.88922678674772E+00
  1.85539567930404E+01  1.32729845852864E+01  1.85539567930404E+01
  2.23512696097355E+00  2.23512696097355E+00  2.23512696097355E+00
  2.64935519364036E+00  2.64935519364036E+00  1.32729845852864E+01
  2.64935519364036E+00  1.32729845852864E+01  2.64935519364037E+00
  2.64420766012477E+00  1.33140851999330E+01  1.33140851999330E+01
  1.32729845852864E+01  2.64935519364036E+00  2.64935519364037E+00
  1.33140851999330E+01  2.64420766012477E+00  1.33140851999330E+01
  1.33140851999330E+01  1.33140851999330E+01  2.64420766012476E+00
  1.32509920842532E+01  1.32509920842532E+01  1.32509920842532E+01
  2.64420766012477E+00  7.88922678674775E+00  7.88922678674772E+00
  2.64935519364036E+00  7.93032740139436E+00  1.85539567930404E+01
  2.64935519364036E+00  1.85539567930404E+01  7.93032740139436E+00
  2.23512696097355E+00  1.89681850257071E+01  1.89681850257071E+01
  1.32509920842532E+01  7.95231990242758E+00  7.95231990242752E+00
  1.33140851999330E+01  7.88922678674775E+00  1.85591043265559E+01
  1.33140851999330E+01  1.85591043265559E+01  7.88922678674772E+00
  1.32729845852864E+01  1.85539567930404E+01  1.85539567930404E+01
  7.88922678674774E+00  7.88922678674775E+00  2.64420766012476E+00
  7.95231990242752E+00  7.95231990242758E+00  1.32509920842532E+01
  7.93032740139436E+00  1.85539567930404E+01  2.64935519364037E+00
  7.88922678674774E+00  1.85591043265559E+01  1.33140851999330E+01
  1.85539567930404E+01  7.93032740139436E+00  2.64935519364037E+00
  1.85591043265559E+01  7.88922678674775E+00  1.33140851999330E+01
  1.89681850257071E+01  1.89681850257071E+01  2.23512696097355E+00
  1.85539567930404E+01  1.85539567930404E+01  1.32729845852864E+01

# Second: The BS...
#getcell2 -1   # start from the previous acell values
#getxred2 -1   # start from the previous xred values
#prtwf 0 # No wavefunction output is provided
iscf    -2   # no self-consistent calculations
getden  -1   # because start with the previous computed density
kptopt 0 # read directly nkpt, kpt, kptnrm and wtk  (corresponds to the usage 
before version 2.1) 
nband  132  # 6*32=192 ( 2atoms: 6 = 4 VB + 2 CB) en plus pour avoir la 
conduction
nkpt 1 #5 #nbre of kpts
kpt 
0.00 0.00 0.00

tolwfr  1.0d-12
enunit  1             # Will output the eigenenergies in eV 

#Definition of the atom types in the cristal
ntypat 3          # There are three types of atom
znucl 7 33 31     # 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 only type is Silicon.

#Definition of the atoms
natom 64           # There are 64 atoms
typat 1 2 2 2 2 2 2 2
      2 2 2 2 2 2 2 2
      2 2 2 2 2 2 2 2
      2 2 2 2 2 2 2 2
      3 3 3 3 3 3 3 3
      3 3 3 3 3 3 3 3
      3 3 3 3 3 3 3 3
      3 3 3 3 3 3 3 3

#Definition of the planewave basis set
#ecut 20.0         # Maximal kinetic energy cut-off, in Hartree
ecut 25.0
#ecut 27.5625
#ecut3 30.0
#ecut4 35.0
#ecut 32.0

#Definition of the SCF procedure
nstep 60          # Maximal number of SCF cycles
#toldff 5.0d-6 # A value ten times smaller than tolmxf is suggested (for 
example 5.0d-6 hartree/bohr)
toldfe 1.0d-10    # Will stop when, twice in a row, the difference 
diemac 12.0       # Although this is not mandatory, it is worth to