[Wien] "bc: Command not found" - problem in Wien2k_18

[Dr. K. Balamurugan]

Dear Wien2k developer and users,

I recently installed Wien2k_18 (the latest version) on openSUSE 15.0.
While, I tested using TiC as a case example; I got the following as an
output of SCF run:

-------------------------------
etest: Subscript out of range.
bc: Command not found.
bc: Command not found.
bc: Command not found.
bc: Command not found.
bc: Command not found.
bc: Command not found.
MIXER END
CORE END
bc: Command not found.
LAPW2 END
LAPW1 END
LAPW0 END
------------------------------

The "bc. Command not found" appeared in response to the "x sgroup" run.

Please help me to solve the problem; why the SCF calculations could
not be completed?

Thanks.

With regards
Dr. K.Balamurugan
NIT Tiruchirappalli

[Gavin Abo]

Have you tried installing bc, the GNU Command Line Calculator [
https://software.opensuse.org/package/bc ]?

I believe the openSUSE terminal command to install it is:

sudo zypper install bc

On 7/9/2018 5:21 AM, Dr. K. Balamurugan wrote:
>
> Dear Wien2k developer and users,
>
> I recently installed Wien2k_18 (the latest version) on openSUSE 15.0.
> While, I tested using TiC as a case example; I got the following as an
> output of SCF run:
>
> -------------------------------
> etest: Subscript out of range.
> bc: Command not found.
> bc: Command not found.
> bc: Command not found.
> bc: Command not found.
> bc: Command not found.
> bc: Command not found.
>  MIXER END
>  CORE  END
> bc: Command not found.
>  LAPW2 END
>  LAPW1 END
>  LAPW0 END
> ------------------------------
>
> The "bc. Command not found" appeared in response to the "x sgroup" run.
>
> Please help me to solve the problem; why the SCF calculations could
> not be completed?
>
> Thanks.
>
> With regards
> Dr. K.Balamurugan
> NIT Tiruchirappalli

[Laurence Marks]

I suggest trying first "which bc" from a terminal using both bash and csh.
It may be that there is an issue with your PATH environmental variable.
(Without bc no version of Wien2k should work, so I expect this is something
wrong with your environment.)

On Mon, Jul 9, 2018 at 6:36 AM, Gavin Abo <***@crimson.ua.edu> wrote:

> Have you tried installing bc, the GNU Command Line Calculator [
> https://urldefense.proofpoint.com/v2/url?u=https-3A__
> software.opensuse.org_package_bc&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
> JMzruNJEpjQdY7E0YSjR7CXpWxMxSNqiOtbki4EsmLo&s=
> q89OAqS3qHBoqsIsKP0uZ75IgyATkZcAQhQljBtKXc8&e= ]?
>
> I believe the openSUSE terminal command to install it is:
>
> sudo zypper install bc
>
> On 7/9/2018 5:21 AM, Dr. K. Balamurugan wrote:
> >
> > Dear Wien2k developer and users,
> >
> > I recently installed Wien2k_18 (the latest version) on openSUSE 15.0.
> > While, I tested using TiC as a case example; I got the following as an
> > output of SCF run:
> >
> > -------------------------------
> > etest: Subscript out of range.
> > bc: Command not found.
> > bc: Command not found.
> > bc: Command not found.
> > bc: Command not found.
> > bc: Command not found.
> > bc: Command not found.
> > MIXER END
> > CORE END
> > bc: Command not found.
> > LAPW2 END
> > LAPW1 END
> > LAPW0 END
> > ------------------------------
> >
> > The "bc. Command not found" appeared in response to the "x sgroup" run.
> >
> > Please help me to solve the problem; why the SCF calculations could
> > not be completed?
> >
> > Thanks.
> >
> > With regards
> > Dr. K.Balamurugan
> > NIT Tiruchirappalli
>
> _______________________________________________
> Wien mailing list
> ***@zeus.theochem.tuwien.ac.at
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JMzruNJEpjQdY7E0YSjR7CXpWxMxSN
> qiOtbki4EsmLo&s=STLAbk44JqLS-85DjSzOMVOd1NetN3_fbvA1QFRaG-k&e=
> SEARCH the MAILING-LIST at: https://urldefense.proofpoint.
> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-
> 40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JMzruNJEpjQdY7E0YSjR7CXpWxMxSN
> qiOtbki4EsmLo&s=aO9POGtSriZ_KIouNzd031byyZEAcaZFTTuM63kkjoo&e=
>



--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

[delamora]

I downloaded the WIEN2k 18.1 and when I run
siteconfig

I get
Wien Version: WIEN2k_17.1 (Release 30/6/2017)

Is this the new version with an old number?

Saludos

Pablo

[Gavin Abo]

Was WIEN2k 17.1 previously installed on the same system?  If so, did you
completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the
WIENROOT variable to point to version 18.1 instead then use a new
terminal or reboot your system to properly reload the new .bashrc settings)?


On 7/9/2018 6:58 PM, delamora wrote:
> I downloaded the WIEN2k 18.1 and when I run
> siteconfig
>
> I get
> Wien Version:       WIEN2k_17.1 (Release 30/6/2017)
>
> Is this the new version with an old number?
>
> Saludos
>
> Pablo

[delamora]

No, I did not change the WIENROOT

Now it is compiling

Thank you


________________________________
De: Wien <wien-***@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <***@crimson.ua.edu>
Enviado: lunes, 9 de julio de 2018 08:05 p. m.
Para: ***@zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] Wien2k_18


Was WIEN2k 17.1 previously installed on the same system? If so, did you completely remove WIEN2k 17.1 or did you edit .bashrc (i.e., change the WIENROOT variable to point to version 18.1 instead then use a new terminal or reboot your system to properly reload the new .bashrc settings)?

On 7/9/2018 6:58 PM, delamora wrote:
I downloaded the WIEN2k 18.1 and when I run
siteconfig

I get
Wien Version: WIEN2k_17.1 (Release 30/6/2017)

Is this the new version with an old number?

Saludos

Pablo

[Dr. K. Balamurugan]

Dear Wien2k developers and users,

After installing "bc" program using Yast software management of
opneSUSE, Wien2k_18 worked well; I did not get the "bc: Command not
found" - problem.

Thanks.

With kind regards
K. Balamurugan

Quoting Laurence Marks <L-***@northwestern.edu>:

> I suggest trying first "which bc" from a terminal using both bash and csh.
> It may be that there is an issue with your PATH environmental variable.
> (Without bc no version of Wien2k should work, so I expect this is something
> wrong with your environment.)
>
> On Mon, Jul 9, 2018 at 6:36 AM, Gavin Abo <***@crimson.ua.edu> wrote:
>
>> Have you tried installing bc, the GNU Command Line Calculator [
>> https://urldefense.proofpoint.com/v2/url?u=https-3A__
>> software.opensuse.org_package_bc&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
>> t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=
>> JMzruNJEpjQdY7E0YSjR7CXpWxMxSNqiOtbki4EsmLo&s=
>> q89OAqS3qHBoqsIsKP0uZ75IgyATkZcAQhQljBtKXc8&e= ]?
>>
>> I believe the openSUSE terminal command to install it is:
>>
>> sudo zypper install bc
>>
>> On 7/9/2018 5:21 AM, Dr. K. Balamurugan wrote:
>> >
>> > Dear Wien2k developer and users,
>> >
>> > I recently installed Wien2k_18 (the latest version) on openSUSE 15.0.
>> > While, I tested using TiC as a case example; I got the following as an
>> > output of SCF run:
>> >
>> > -------------------------------
>> > etest: Subscript out of range.
>> > bc: Command not found.
>> > bc: Command not found.
>> > bc: Command not found.
>> > bc: Command not found.
>> > bc: Command not found.
>> > bc: Command not found.
>> > MIXER END
>> > CORE END
>> > bc: Command not found.
>> > LAPW2 END
>> > LAPW1 END
>> > LAPW0 END
>> > ------------------------------
>> >
>> > The "bc. Command not found" appeared in response to the "x sgroup" run.
>> >
>> > Please help me to solve the problem; why the SCF calculations could
>> > not be completed?
>> >
>> > Thanks.
>> >
>> > With regards
>> > Dr. K.Balamurugan
>> > NIT Tiruchirappalli
>>
>> _______________________________________________
>> Wien mailing list
>> ***@zeus.theochem.tuwien.ac.at
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
>> theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=
>> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
>> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JMzruNJEpjQdY7E0YSjR7CXpWxMxSN
>> qiOtbki4EsmLo&s=STLAbk44JqLS-85DjSzOMVOd1NetN3_fbvA1QFRaG-k&e=
>> SEARCH the MAILING-LIST at: https://urldefense.proofpoint.
>> com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-
>> 40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=
>> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
>> T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JMzruNJEpjQdY7E0YSjR7CXpWxMxSN
>> qiOtbki4EsmLo&s=aO9POGtSriZ_KIouNzd031byyZEAcaZFTTuM63kkjoo&e=
>>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A