qexml error when porting from PW

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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Fariba Nazari
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Re: qexml error when porting from PW

Post by Fariba Nazari » Wed Nov 04, 2009 12:54 pm

Which version of ifort is it? 11
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Conor Hogan
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Re: qexml error when porting from PW

Post by Conor Hogan » Wed Nov 04, 2009 1:26 pm

Dear Fariba,
Thanks. One thing: please update your signature to contain your name and affiliation, you can do it through the user control panel.

Looking at your config.log file:

Code: Select all

  $ ./configure --with-iotk=/home/espresso-4.0.5/iotk --with-p2y=4.0.5 FC=ifort CC=icc
I see you use --with-p2y=4.0.5. However, this is not an option supported by configure:

Code: Select all

./configure --help :
[...]
  --with-p2y=<mode>       Interface mode in PW 2 YAMBO : <export> <3.1>
                          <3.1.1> <3.2> <4.0>
and hence the code uses the default version, which is 3.2 (probably could be changed now), as appears in config.log (but also in the configure output, which you didnt post)

Code: Select all

PW_CPP='_P2Y_V32'
PW_VER='3.2'
try with --p2y=4.0 and let me know if it works.

Conor
Dr. Conor Hogan
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".

Fariba Nazari
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Joined: Sat Oct 31, 2009 10:32 am

qexml error when porting from PW

Post by Fariba Nazari » Thu Nov 05, 2009 7:27 am

ifort 11
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andrea marini
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Re: qexml error when porting from PW

Post by andrea marini » Thu Nov 05, 2009 9:21 am

Fariba Nazari wrote:ifort 11
Dear Fariba, you had already told us that you're using ifort 11, right :?:

Instead, did you try using --p2y=4.0 as conor suggested you ? And, please, include your complete affiliation in your signature

Cheers
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

Fariba Nazari
Posts: 7
Joined: Sat Oct 31, 2009 10:32 am

Re: qexml error when porting from PW

Post by Fariba Nazari » Sat Nov 07, 2009 3:12 pm

Dear Conor Hogan,

I did the configure with ver 4.o but it dosn't work but p2y works with ver 3.2.3.
Reagrds
Fariba Nazari
Iasbs

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Conor Hogan
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Re: qexml error when porting from PW

Post by Conor Hogan » Sat Nov 07, 2009 4:13 pm

Dear Fariba,

Once again we ask you to please add your full affiliation to your signature...

Can you be more specific:
Did you try:

Code: Select all

A: configure --with-pw=4.0 --with-iotk=....espresso-3.2.3/iotk
or

Code: Select all

B: configure --with-pw=3.2 --with-iotk=....espresso-3.2.3/iotk
If the case is B, then everything is working consistently.
If the case is A, then I guess you can continue working.

I assume the data-file.xml file is the same (created by 4.0.5), right?

However, am I right in understanding that the following:

Code: Select all

C: configure --with-pw=4.0 --with-iotk=....espresso-4.0.5/iotk
does not work?

If this is the case (C), please post the (gzipped) make.sys and config.log files from the espresso-4.0.5 compilation directory, as well as the new config.log from the yambo compilation directory (so three files).
The data-file.xml file you sent me appears to work ok on my machine, so its not easy to guess whats happeneing without this information.

Regards,
Conor
Dr. Conor Hogan
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".

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