[Wien] error in lapw1

[Gavin Abo]

As a reminder, lattice constants in the case.struct file are always in 
bohr.  The "unit=ang' is only used by w2web, which is a flag that tells 
the program if the value should be converted or not for display in 
StructGen. 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html]

On 8/19/2014 8:39 PM, Oleg Rubel wrote:
> It seems that you have units set to Angstroms (unit=ang), but the
> actual values are in Bohr (8.178738 Ang would be too much).
>
> Oleg
>
>
> On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang <miz016 at eng.ucsd.edu> wrote:
>> Dear Professor and all users,
>>
>> I just installed the WIEN2K package and everything seems fine when I tried
>> to run the example TiC through w2web except the error in lapw1 like
>> following:
>>
>>
>>      start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
>>
>>      cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go)
>>
>>>    lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w
>>>    lapw1     (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>>>    stop error
>> My struct. file is like this:
>>
>> F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
>> MODE OF CALC=RELA unit=ang
>>    8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
>> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>            MULT= 1          ISPLIT= 2
>> Ti         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 22.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                       0.0000000 1.0000000 0.0000000
>>                       0.0000000 0.0000000 1.0000000
>> ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
>>            MULT= 1          ISPLIT= 2
>> C          NPT=  781  R0=0.00010000 RMT=    1.7700   Z:  6.0
>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>                       0.0000000 1.0000000 0.0000000
>>                       0.0000000 0.0000000 1.0000000
>>
>>
>> Can anyone give me any clue for that error?
>>
>> Thanks a lot and Best regards,
>> --
>> Minghao, Zhang, Graduate Student.
>> Department of NanoEngineering
>> University of California, San Diego
>> SME Building, room 242C
>> 9500 Gilman Drive
>> La Jolla, CA 92093
>> Cell: 858-956-9058
>> e-mail: miz016 at eng.ucsd.edu
>> Group website: http://ne.ucsd.edu/smeng/