[Wien] E

[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 ].


On 9/28/2018 2:54 AM, Subhasis Panda wrote:
> 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

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