[Pw_forum] The errors from IOTK library

2016-10-24 Thread Oanh Nguyen 
Dear users!
I callculated 'scf" for PdxTaSe2 with input file below.
I don't understand where is the errors when I run it.
The errors is that: FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=2)
# ERROR IN: iotk_getline (iotk_scan.f90:947)
# CVS Revision: 1.23
#
iostat=5008
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)
# CVS Revision: 1.23
# ERROR IN: iotk_scan (iotk_scan.f90:821)
# CVS Revision: 1.23
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
...
can you help me to fix them?
Thank you>


PdxTaSe2.in
Description: Binary data
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Re: [Pw_forum] Assigning Hubbard potential to f orbitals

2016-10-24 Thread Mohammed Khalafalla 
Dear Matteo,
Thank you so much.
Reagrds,
Mohammed

On 24 October 2016 at 11:02, Matteo Cococcioni  wrote:

> Dear Mohammed,
>
> you may find the tutorial on DFT+U contained in this page useful:
>
> http://www.iiserpune.ac.in/~smr2626/talks-presentations.html
>
> Best,
>
> Matteo
>
> On Sun, Oct 23, 2016 at 8:25 AM, Mohammed Khalafalla 
> wrote:
>
>> Dear all,
>> Please kindly let me know how to Assign Hubbard potential to f orbital in
>> LDA+U calculation using quantum espresso.
>> Regards,
>> Mohammed Khalafalla
>> Taibah University
>>
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Re: [Pw_forum] query about qexml.f90

2016-10-24 Thread Paolo Giannozzi 
It was moved to a more appropriate place (Modules/qexml.f90)

On Mon, Oct 24, 2016 at 10:21 PM, Kim, Minjung  wrote:

> Dear users,
>
>
>
> I wrote a post-processing script that utilizes qexml module. Recently, I
> realized that qexml.f90 was removed from PP/src directory since version 5.1.
>
> I was wondering if there is a way that I can use qexml module with later
> versions. (And I’m also curious why it had been removed from the package.)
>
> I would appreciate any help.
>
>
>
> Regards,
>
> Minjung Kim
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] query about qexml.f90

2016-10-24 Thread Kim, Minjung 
Dear users,

I wrote a post-processing script that utilizes qexml module. Recently, I 
realized that qexml.f90 was removed from PP/src directory since version 5.1.
I was wondering if there is a way that I can use qexml module with later 
versions. (And I’m also curious why it had been removed from the package.)
I would appreciate any help.

Regards,
Minjung Kim

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Re: [Pw_forum] Error while installing

2016-10-24 Thread Paolo Giannozzi 
These are warnings, not errors. Nothing to worry about.

Paolo

On Mon, Oct 24, 2016 at 1:17 PM, Anuja Chanana 
wrote:

> Dear QE users,
> I get the following error while installing QE 6
> Warning: Missing actual argument for argument ‘l_freq’ at (1)
>
> and
>
> Warning: Type mismatch in argument ‘state1’ at (1); passed COMPLEX(8) to
> REAL(4)
>
> What does this imply and how can it be rectified?
>
> Looking forward to a reply.
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] Error while installing

2016-10-24 Thread Anuja Chanana 
Dear QE users,
I get the following error while installing QE 6
Warning: Missing actual argument for argument ‘l_freq’ at (1)

and

Warning: Type mismatch in argument ‘state1’ at (1); passed COMPLEX(8) to
REAL(4)

What does this imply and how can it be rectified?

Looking forward to a reply.
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Re: [Pw_forum] Assigning Hubbard potential to f orbitals

2016-10-24 Thread Matteo Cococcioni 
Dear Mohammed,

you may find the tutorial on DFT+U contained in this page useful:

http://www.iiserpune.ac.in/~smr2626/talks-presentations.html

Best,

Matteo

On Sun, Oct 23, 2016 at 8:25 AM, Mohammed Khalafalla 
wrote:

> Dear all,
> Please kindly let me know how to Assign Hubbard potential to f orbital in
> LDA+U calculation using quantum espresso.
> Regards,
> Mohammed Khalafalla
> Taibah University
>
> ___
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> Pw_forum@pwscf.org
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>
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