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inside
oxygen's muffin-tin sphere greater? I used to set the muffin-tin sphere of
oxygen to be 1.64.
Thanks a lot.
Yundi
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I think the answer is that you need to install a proper unix/linux,
for instance using a virtual box.
Alternatively you can go in and edit (for yourself) x_lapw so it will
work for you, replacing all upper case names with lower case but I
don't expect anyone will be enthusiastic to help and I expe
Actually, the real problem is that it is a very bad idea to use two
separate input files that have names that only differ by having one
character that is lower case in one case and that is upper case in the
other. Besides causing havoc to the Mac unix version (which I believe
is the more stric
Personally I think the script mpiutil is a bit more flexible (at the
bottom of http://www.wien2k.at/reg_user/unsupported/) and will cure
your problems, although I am a bit biased.
2011/9/7 Ghosh SUDDHASATTWA :
> Dear Wien2k users,
>
> We have compiled Wien2k_11.1 with the following parallel option
Dear Peter and Wien2k users,
It might be of interest to you.
On Mac Pro Workstation, when we tried the command
run_lapw -fc 1 -p
(in relation to the minimization of internal parameters),
it came out the following error
LAPW0 END
(standard_in) 1: illegal character: T
(standard_in) 1: ille
This is almost certainly something that has been fixed in the current release.
On Tue, Sep 6, 2011 at 6:46 PM, Jinjan Ren wrote:
> Dear respected wien2k user and Peter Blaha:
> ? ? ?When I used the setrmt and E(core)=-8.0, and set the number of k-point
> ? ? ?to 5, the scf converged without probl
Yes it is the same.
On Wed, 7 Sep 2011, Yundi Quan wrote:
> Hi, All,
> How to generate case.indmc? Is it the the same as case.indm?
>
Can anybody suggest what the problem is and if any changes in the job script
is required
Thanks in advance
Suddhasattwa
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The "-check bounds" option is good for debugging, but can be dangerous
otherwise. By default it is "OK" in fortran to use something like
"DIMENSION A(*)" or "DIMENSION A(1)" for an array whose size can be
either unknown (first case) or larger than 1 (second case). The -check
bounds option will give
It should not happen ! Which compiler are you using ? Again one of the
very new ifort 12.1 versions ?? (See ifort bugs in previous emails)
The dimension is read from unit 32, and then it tries to read as many lines
READ (32,4712) IEMAX
allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX
END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
>> ENDIF
>> goto 1
>> 2 CONTINUE
>> :Line 180
>>
>> Thanks,
>>
>> Gavin
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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Hi, All,
How to generate case.indmc? Is it the the same as case.indm?
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Dear respected wien2k user and Peter Blaha:
When I used the setrmt and E(core)=-8.0, and set the number of k-point
to 5, the scf converged without problem . But the E(p) in the .scf2 of
the first Al have big difference(2) with that of the other Al. When the
number of k-poin
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