[Wien] SCF Cycle's problem at WIEN2k 19.1

[河上 匠]

Dear Mr.Tran and Mr.Blaha

I ran the command according to your advice.
We were able to run WIEN2k.
Thank you.

2019-10-15 15:35 に Peter Blaha さんは書きました:
> 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
>>>>>> -----------------------------------------------
>>>>>> _______________________________________________
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>>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>> 
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>> SEARCH the MAILING-LIST at:
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>>>> 
>>>> -- -----------------------------------------------
>>>> Nagoya Univercity
>>>> Takumi Kawakami
>>>> E-mail:kawakami.takumi at i.mbox.nagoya-u.ac.jp
>>>> -----------------------------------------------
>>>> _______________________________________________
>>>> Wien mailing list
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>>>> 
>>> _______________________________________________
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>> 

-- 
-----------------------------------------------
Nagoya Univercity
Takumi Kawakami
E-mail:kawakami.takumi at i.mbox.nagoya-u.ac.jp
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