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[abinit-forum] Infinity Eigenvalues in wannier90.eig


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  • From: Vahid Askarpour <vaskarpour@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Infinity Eigenvalues in wannier90.eig
  • Date: Thu, 24 Dec 2009 05:55:07 -0800 (PST)
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Dear Abinit Users,

Using the wannier option of ABINIT 5.8.4, I get the following message in the
wannier90.wout file right after the disentanglement convergence section:

 ERROR: IN ZGESVD IN dis_main
 K-POINT NKP=           1  INFO=           4
 Exiting.......
 dis_main: problem in ZGESVD 1

All the eigenvalues in wannier90.eig are infinity. My two input files are:

File 1

# HI structure
ndtset  2
kptopt  3            # Option for the automatic generation of k points,
nkpt    512
ngkpt   8 8 8
nshiftk 1
shiftk  0.0 0.0 0.0
# Self-consistent run to get the density
iscf1      5
nstep1   300
tolvrs1    1.00d-10 #Tolerance for convergence
nband1   40
prtden1   1
diemac1  12.0     #Preconditioner for scf
istwfk1    512*1     #Controls the form of the wavefunctions
# Second: Wannier90
iscf2     -2   #nscf run
nstep2   0      #just read the old wave functions
tolwfr2   1.e-10 
getwfk2  1
getden2 1   # Usual file handling data
prtwant2 2   # Call to Wannier90
nband2  40
istwfk2  512*1 #Controls the form of the wavefunctions
w90prtunk2 1   #Prints UNK files (for plotting the Wannier functions)
# Definition of the unit cell: Triclinic
acell 1.3652185228E+01  1.9310062579E+01  9.8097544562E+00
angdeg 90.00000116  90.00000117  44.99121644
strtarget -4.75846d-4 -4.75846d-4 -4.75846d-4 0 0 0
occopt  7
tsmear  0.01
# Definition of the atom types
ntypat  2         # There are two types of atom
znucl 1 53
# Definition of the atoms
natom 16          # There are 16 atoms
typat  1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2   # They  are of two types , that is,
H and I.
xcart         4.4575393774E+00  1.9054055331E+00  1.1215044142E+01
              9.4739271732E-01 -1.5347641011E+00  1.1215042652E+01
              9.6571747909E-01  5.3983758496E+00  1.1215046211E+01
             -2.4756193134E+00  1.8892786634E+00  1.1215044134E+01
              4.4186330990E+00  1.8664452803E+00  6.3101667787E+00
              7.8599773549E+00  5.3755345569E+00  6.3101627548E+00
              4.4369740034E+00  8.7995863589E+00  6.3101642197E+00
              9.2681947032E-01  5.3594230855E+00  6.3101687934E+00
             -2.5251165030E+00 -1.5831110203E+00  1.1215016651E+01
              4.5164792687E+00 -1.5906794232E+00  1.1215014128E+01
              4.5172363318E+00  5.4567912155E+00  1.1215012544E+01
             -2.5302436040E+00  5.4584964054E+00  1.1215015663E+01
              8.6712054180E-01  1.8080285220E+00  6.3101375466E+00
              7.9146019343E+00  1.8063244617E+00  6.3101372695E+00
              7.9094736823E+00  8.8479293887E+00  6.3101379406E+00
              8.6788045533E-01  8.8555031864E+00  6.3101381586E+00
# Use only symmorphic operations
symmorphi 0
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 25.0          # Maximal kinetic energy cut-off, in Hartree


File 2 (wannier90.win)

num_wann 5
num_iter 300
dis_num_iter 700
dis_conv_tol 1.0E-7
iprint 1
!plotting
wannier_plot =true

I have used a 4x4x4 grid and got the same result. I'd appreciate any comments
or hints.

Vahid Askarpour







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