[Wien] E

[Subhasis Panda]

Dear Wien2k users,

I have generated the anatase (tetragonal) TiO2 structure with lattice
parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional
atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O
(0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;
0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63 for Ti and O
respectively. But after initializing the calculation when i was running the
SCF calculation that time the following error has been occurred. Kindly
help me in finding the mistake. Thanks in advance.

I've successfully completed the rutile and columbite phase for the same
material and studied their pressure induced phase transition.

cd /home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI

hup: Command not found.
head: cannot open 'antio2-6.inm' for reading: No such file or directory
head: cannot open 'antio2-6.inm' for reading: No such file or directory
no antio2-6.clmsum(_old) file found, which is necessary for lapw0 !

stop error

[Gavin Abo]

cd /home/anupriya/WIEN2k/antio2-6;init_lapw;run_lapw -ec 0.0001 -NI

The antio2-6.inm should have been created by init_lapw, if using the
terminal, did you run it?

If using w2web (which was very helpful when I first began using WEIN2k),
that should be created during "initialize calc." when the "Prepare input
files" button is clicked.  That corresponds to the "Copy all generated
inputs" step seen on page 19 in section "3.7 Initialization of the
calculation (init lapw)" of the WIEN2k 18.2 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

Post by Subhasis Panda
Dear Wien2k users,
I have generated the anatase (tetragonal) TiO2 structure with lattice
parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional
atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O
(0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;
0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63 for Ti
and O respectively. But after initializing the calculation when i was
running the SCF calculation that time the following error has been
occurred. Kindly help me in finding the mistake. Thanks in advance.
I've successfully completed the rutile and columbite phase for the
same material and studied their pressure induced phase transition.
cd /home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI
hup: Command not found.
head: cannot open 'antio2-6.inm' for reading: No such file or directory
head: cannot open 'antio2-6.inm' for reading: No such file or directory
no antio2-6.clmsum(_old) file found, which is necessary for lapw0 !

   stop error