[Pw_forum] About PWscf 1.3 version

[Igor R. Shein]

Dear colleagues,
I am very glad, that you managed to correct errors in makefile which were in version 1.2. I compiled your programs in ifc 7.1 c libraries MKL 6.0 and have corrected the some syntactic fortran errors. Almost all tests from your list at me have successfully come to the end. I have remained is very pleased with your program. But when I have made on the basis of these tests my test program for calculation of band structure and DOS's for MgB2 (hexagonal structure), at me had problems. I send these files as an investment in this letter. As I send also pseudo-potentials. I have questions:

1. Why is not present p-and d - state at Mg?

2. How correctly to construct band structure for hexagonal lattice?

Very much I hope, that you will find a little time to answer my questions.

Yours faithfully,

Igor R. Shein
Institute of Solid State Chemistry
Russian Academy of Sciences-Ural Division
620219 Yekaterinburg GSP-145
Russia
shein at ihim.uran.ru


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