[Wien] Problems about generating case.radwf and .almblm files

[万博]

Dear Wasim,
        Thanks a lot!



2013/5/25 wasim raja Mondal <wasimr.mondal at gmail.com>

> Hi aarinas
>
>                 I donot know about rawdf file. But in the case.almblm file
> I cal help you. After general run of scf , in your working directory just
> type this command:
>
>        x lapw2 -almd.
>
> Regards
> wasim
>
>
> On Sat, May 25, 2013 at 10:13 AM, 万博 <arrinas at gmail.com> wrote:
>
>> Dear Prof. Peter Blaha and wien2k users,
>>           I am trying to generate the case.radwf and case.almblm files
>> with Wien2k.
>>           According to th UG, the radial wave function and the
>> coefficients can be generated by the switch ALM in case.in2.
>>           As a test, I use the fcc-Al structure.After SCF , I change the
>> TOT in Al.in2 to ALM, and run: x lapw2. Finally, Al.radwf and Al.almblm are
>> generated.
>>           However,the almblm file is empty, I am wondering maybe there is
>> step been missed.Any suggestion will be appreciated.
>>             The radwf is not empty with the lines look like:
>>    1 781   0.0001000000   0.0129828604   2.5000000000
>>            0
>>     0.8560851077E-03   -0.5577129375E-02    0.2349626386E-03
>> -0.1530708830E-02    0.0000000000E+00    0.0000000000E+00
>> 0.0000000000E+00    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>>     0.8672212243E-03   -0.5649677726E-02    0.2380190769E-03
>> -0.1550620579E-02    0.0000000000E+00    0.0000000000E+00
>> 0.0000000000E+00    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>>     0.8785022017E-03   -0.5723169800E-02    0.2411152740E-03
>> -0.1570791345E-02    0.0000000000E+00    0.0000000000E+00
>> 0.0000000000E+00    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>>     0.8899239232E-03   -0.5797907191E-02    0.2442500999E-03
>> -0.1591304126E-02    0.0000000000E+00    0.0000000000E+00
>> 0.0000000000E+00    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
>>              Could anyone tell me the meaning of this file?
>>
>>
>>       Best Regards,
>>       Bo Wan
>>
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>>
>
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