Band Structure for Cds

structure determination,...

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hameed1987
Posts: 33
Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

Band Structure for Cds

Post by hameed1987 » Thu Aug 29, 2019 11:43 am

Dears
I tried to calculate band structure for Cds, but I have below error. I also attached the input file. there is tbase3_5.in in the input file.

--- !ERROR
src_file: instrng.F90
src_line: 196
mpi_rank: 0
message: |
The occurence of a tab, in the input file: tbase3_5.in line number 54,
is observed. This sign is confusing, and has been forbidden.
...
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tbase3_5.in
input file
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NPike
Posts: 34
Joined: Fri Mar 18, 2016 1:15 pm

Re: Band Structure for Cds

Post by NPike » Mon Oct 07, 2019 6:27 pm

Hello hameed1987,

As indicated in the warning message, the tab character is found in AT LEAST one place in your input file.

The input reader for Abinit does not understand tabs. Therefore, they should be removed from your file. In this case, I found 8 tab characters!

The fixed lines should be (lines 54 to 57):

Code: Select all

 0.6667 0.3333 0.877
 0.3333 0.6667 0.377
 0.6667 0.3333 0.5
 0.3333 0.6667 0

Additionally, it might be wise to add additional decimal places to your input file. While not needed for exact fractions, the decimal representations of 1/3 and 2/3 should be extended.

Best of luck!

-Nick
Nicholas A. Pike
Research Scientist

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