[Pw_forum] DOS for Spin Polarised System

[Paolo Giannozzi]

On Fri, 2014-03-14 at 13:59 +0800, Zarah Baiyee wrote:

> I am attempting to process the Density of States for a spin polarised
> BaFeO3 system. I have successfully calculated the DOS for the
> nonMagnetic structure, however, after a few minutes I get the below
> error when I reach the dos.x <input> output stage and nothing is
> written to the output file. 

this is actually a bug, triggered by the presence of PAW and non-PAW
pseudopotentials, and by the (unnecessary) usage of uninitialized
variables. The following should do the job: in file PW/src/paw_init.f90,
add the following line after (for v.5.0.2) line 282
   IF(.not.upf(nt)%tpawp) CYCLE types
Thank you for your report and to Lorenzo Paulatto for the bug fix

Paolo

> Please find attached my DOS input file, and the nscf output from the
> nscf calc. 
> 
> 
> Any advice would be much appreciated. 
> 
> 
> Thank you for your support
> 
> 
> Regards 
> 
> 
> Zarah Baiyee
> PhD Student,
> The Hong Kong University of Science and Technology 
> Clear Water Bay
> Kowloon, Hong Kong
> 
> 
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
> 
> 
> Backtrace for this error:
> 
> #0  0x10a7f570d
> 
> #1  0x10a7f5c1b
> 
> #2  0x7fff896285a9
> 
> #3  0x7fff88191e51
> 
> #4  0x7fff8816edb5
> 
> #5  0x10966128b
> 
> #6  0x1094f412e
> 
> #7  0x1094f4818
> 
> #8  0x1095378c6
> 
> #9  0x109537cb5
> 
> #10  0x1094257b1
> 
> #11  0x1097f056e
> 
> Segmentation fault: 11
> 
> 
>  
> 
> 
> 
> 
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222