[Wien] SCF Cycle's problem at WIEN2k 19.1

[Peter Blaha]

It is rather trivial:

When you modified the x_lapw script, you made a new file, which does not 
have "execution" permission. In Linux only files with "x" permisions can 
be executed.

chmod +x x_lapw



Am 15.10.2019 um 05:02 schrieb 河上　匠:
> Hello,
> 
> The file x_lapw and its link x exist in /home/tokunaga/wien2k/ .
> Also when I listed the directory of /home/tokunaga/wien2k/ with "ls -l",
> I was able to confirm the following display:
> 
> lrwxrwxrwx  1 tokunaga tokunaga         6 Oct 11 14:00 x -> x_lapw
> -rw-r--r--  1 tokunaga tokunaga    107358 Oct 11 14:01 x_lapw
> 
> Please tell us about the next solution.
> 
> 2019-10-11 17:34 に tran at theochem.tuwien.ac.at さんは書きました:
>> Hi,
>>
>> Is the file x_lapw and its link x still present in 
>> /home/tokunaga/wien2k/ ?
>> If you list the WIENROOT directory with "ls -l" you should see them:
>> /home/tokunaga/wien2k/x_lapw
>> /home/tokunaga/wien2k/x -> x_lapw
>>
>> On Friday 2019-10-11 09:58, 河上　匠 wrote:
>>
>>> Date: Fri, 11 Oct 2019 09:58:39
>>> From: 河上　匠 <kawakami.takumi at i.mbox.nagoya-u.ac.jp>
>>> Reply-To: A Mailing list for WIEN2k users 
>>> <wien at zeus.theochem.tuwien.ac.at>
>>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> Subject: Re: [Wien] SCF Cycle's problem at WIEN2k 19.1
>>>
>>> Thank you your advise, Mr.Tran.
>>>
>>> I deleted it in x_lapw:
>>>
>>> 15,'$file.tmp$updn',       'scratch','unformatted',0
>>>
>>> But, in show STDOUT, SCF Cycle stops again at the next step:
>>>
>>> hup: Command not found.
>>> /home/tokunaga/wien2k/x: 險ｱ蜿ｯ縺後≠繧翫∪縺帙ｓ.
>>>
>>> In addition, when the initialize calculation is repeated from the 
>>> beginning,
>>> the following error message is displayed at x nn;
>>>
>>> sh: 23: x: Permission denied
>>>
>>> What can be the source of this error?
>>>
>>> Sincerely,
>>> Takumi Kawakami
>>>
>>> 2019-10-10 17:47 に tran at theochem.tuwien.ac.at さんは書きました:
>>>> Hi,
>>>>
>>>> The solution should be here:
>>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html 
>>>>
>>>>
>>>> As written, delete
>>>> 15,'$file.tmp$updn',       'scratch','unformatted',0
>>>> in the file $WIENROOT/x_lapw
>>>>
>>>> F. Tran
>>>>
>>>> On Thursday 2019-10-10 09:05, 河上　匠 wrote:
>>>>> Date: Thu, 10 Oct 2019 09:05:55
>>>>> From: 河上　匠 <kawakami.takumi at i.mbox.nagoya-u.ac.jp>
>>>>> Reply-To: A Mailing list for WIEN2k users 
>>>>> <wien at zeus.theochem.tuwien.ac.at>
>>>>> To: wien at zeus.theochem.tuwien.ac.at
>>>>> Subject: [Wien] SCF Cycle's problem at WIEN2k 19.1
>>>>>
>>>>> Dear WIEN2k users,
>>>>>
>>>>> I am a beginner of WIEN2k.
>>>>> I am trying to calculate TiC, but the error occurred during 
>>>>> processing of SCF Cycle.
>>>>>
>>>>> In show STDOUT, SCF Cycle stops at the next step:
>>>>>
>>>>> hup: Command not found.
>>>>> STOP  LAPW0 END
>>>>> STOP  LAPW1 END
>>>>> STOP LAPW2 - Error. Check file lapw2.error
>>>>>
>>>>>>   stop error
>>>>>
>>>>> And the following error message is displayed:
>>>>>
>>>>> 'LAPW2' - can't open unit: 15
>>>>> 'LAPW2' -        filename: TiC.tmp
>>>>> 'LAPW2' -          status: scratch      form: unformatted
>>>>>
>>>>> Could you tell me how to solve this problem?
>>>>>
>>>>> Sincerely yours,
>>>>> Takumi Kawakami
>>>>>
>>>>> -- -----------------------------------------------
>>>>> Nagoya Univercity
>>>>> Takumi Kawakami
>>>>> E-mail:kawakami.takumi at i.mbox.nagoya-u.ac.jp
>>>>> -----------------------------------------------
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> SEARCH the MAILING-LIST at: 
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>> -- -----------------------------------------------
>>> Nagoya Univercity
>>> Takumi Kawakami
>>> E-mail:kawakami.takumi at i.mbox.nagoya-u.ac.jp
>>> -----------------------------------------------
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at: 
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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