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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
- [abinit-forum] Infinity Eigenvalues in wannier90.eig, Vahid Askarpour, 12/24/2009
- Re: [abinit-forum] Infinity Eigenvalues in wannier90.eig, D. R. Hamann, 12/24/2009
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