symetry error in conversion from abinit to Yambo

Forum for discussing issues arising with interfacing the Abinit code (KSS) file with Yambo.

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symetry error in conversion from abinit to Yambo

Postby rhine » Thu Jan 21, 2010 1:55 pm

Dear All

When I convert the KSS file generated by abinit 5.8.4 using a2y, I met the error shown below. I really have no idea about this error and anyone can help me? Thanks a lot!

The abinit-input file to generate KSS file is also attached.



___ __ _____ __ __ _____ _____
| Y || _ || Y || _ \ | _ |
| | ||. | ||. ||. | / |. | |
\_ _/ |. _ ||.\_/ ||. _ \ |. | |
|: | |: | ||: | ||: | \|: | |
|::| |:.|:.||:.|:.||::. /|::. |
`--" `-- --"`-- --"`-----" `-----"

<---> [01] A(binit) 2 Y(ambo)
<---> Checking input file ...gr-ksso_DS2_KSS
<---> DBs path set to :.
<---> KSS Header...abinit version 5.8.4
<---> :: Atoms positions...done
<---> Symmetries...[ID yes]...

[ERROR] STOP signal received while in :[01] A(binit) 2 Y(ambo)
[ERROR]-I is in the symmetries list but it is not a proper operation

-------------------------------------------------------------------



INPUT file(.in) of Abinit
---------------------------------------------------------------------

ndtset 2

kptopt1 1 # Option for the automatic generation of k points,
#nkpt1 75
ngkpt 27 27 1
nshiftk 2
shiftk 0.0 0.0 0.0
0.0 0.0 0.0
#istwfk 75*1
#Definition of the SCF procedure
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
ecut 10.0
ixc 11
nstep 100 # Maximal number of SCF cycles
#diemac 10 # Although this is not mandatory, it is worth to
iscf1 5
#Definition of occupation numbers
occopt 7 # Occupation option , control how input parameters nband, occ and wtk
tsmear 0.001 # Temperature of smearing (default 0.04)
#symmorphi 0


# Definition of the unit cell: hcp
chkprim 0
acell 3*2.32436318118 # This is equivalent to 10.217 10.217 10.217
rprim sqrt(3) -1.0 0.0 # FCC primitive vectors (to be scaled by acell)
0.0 2.0 0.0
0.0 0.0 12.0

# Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 6 # 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 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.5
2/3 1/3 0.5

#timopt -1
ionmov 0
prtdos1 2 #( using tetrahedron technique )
prtvol 1
prtden1 1 # Print out density
enunit 1


# Dataset2: calculation of kss file
# Definition of k-points
kptopt2 0 # K-points will be provided
#nkpt2 1
#kpt2 0 0 0
istwfk2 75*1
# Definition of the SCF procedure
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
tolwfr2 1.0d-10 # Still get it converged
#nband2 9

# Definition of parameters for the calculation of the kss file
nbandkss2 -1 # Number of bands in KSS file (the maximum possible)
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rhine
 
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Re: symetry error in conversion from abinit to Yambo

Postby claudio » Thu Jan 21, 2010 2:09 pm

The non-symmorphic symmetries are not support by Yambo
you have to uncomment the flag

symmorphi 0

in your abinit input file

see: http://www.abinit.org/documentation/hel ... #symmorphi

Claudio

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