[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[Tone Kokalj]

On Wed, 2014-05-28 at 10:43 -0700, David Foster wrote:
>  Dear Prof. Kokalj
> 
> Maybe this question bored you, but it is important for me. Sorry for any 
> inconvenience. 
> 
> Would you please give me more information that how to recognize the 
> difference in the lattice definition. 
> If I am right in both softwares (QE and MS) A=B 
> So, how did you recognize the difference? 

Actually I didn't (at least initially). But from experience I know that
such kinds of problems are typically due to mismatches in lattice
definitions. Your reference to A=Bhttp://www.gnu.org/philosophy/no-word-attachments.html

[Pw_forum] Problem Regarding neb calculation

[RAMESWAR BHATTACHARJEE]

 H -0.8584542009 -1.4265788672  0.3985788894
H  0.3811905012 -1.4793813800 -0.3934381793
H  1.4959376694 -1.1785749433 -0.0821162445
intermediate_image8
C -0.9201430644  0.5449713763 -0.1232516573
H -1.5517343360  1.2360652468 -0.3729725461
C  0.0533905907  1.0862173983 -0.0597553868
H  0.1425698921  2.1577810033 -0.1737307337
C  1.0414389172  0.4098096406  0.1846752988
H  1.6121794999  1.0271532518  0.6708041505
C -1.2500420892 -0.8466659630  0.1379098688
H -1.4775338524 -1.4050691232 -0.6306277600
H -1.9827488578 -0.9193111730  0.6093589204
C  1.2981731324 -0.8526231990 -0.1592693760
H -0.8580137776 -1.4114702974  0.5512968311
H  0.6964863918 -1.4901087050 -0.5649549149
H  2.0677428150 -1.2138519535  0.0045539681
last_image
C -1.195348  0.568025 -0.114210
H -2.004387  1.265375 -0.329845
C  0.050371  1.081692 -0.076341
H  0.142511  2.157660 -0.223664
C  1.319301  0.392640  0.193374
H  2.064910  0.996448  0.712607
C -1.615731 -0.851291  0.139777
H -1.789729 -1.392250 -0.800739
H -2.560164 -0.877146  0.695104
C  1.667023 -0.855635 -0.161646
H -0.862093 -1.406856  0.705032
H  1.010272 -1.501487 -0.735654
H  2.644983 -1.254336  0.091438

-

So can anybody help me to sort out the problem.I am also getting the same
result for acetic acid dimer proton transfer also.All suggestion will be
highly appreciated.Thank you.

Best regards
Rameswar Bhattacharjee
Dept.of Spectroscopy
IACS Kolkata,
India.
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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[Tone Kokalj]

On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote:
> Dear Prof. Kokalj
> Thank you very much for your kindness. I checked the positions that I 
> gathered from MS Visualizer to prepare ibrav=7 input. 

Don't know what is MS Visualizer. Anyway I took a closer look and
realized that the problem is the lattice definition, which is different
in the two cases (MS Visualizer vs QE). All you need to do is to swap
the columns, i.e., this will work for ibrav=7:

ATOMIC_POSITIONS crystal
  Ba0.00.0   0.0
  As0.00.34710   0.34710
  As0.00.65290   0.65290
  Ni0.50.75000   0.25000
  Ni0.50.25000   0.75000


Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

Dear Tone
Thank you. It was very helpful.
Regards

David Foster

Ph.D. Student of Chemistry


On Wed, 5/28/14, Tone Kokalj  wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Wednesday, May 28, 2014, 1:25 PM
 
 On Wed, 2014-05-28 at 10:43 -0700,
 David Foster wrote:
 >? Dear Prof. Kokalj
 > 
 > Maybe this question bored you, but it is important for
 me. Sorry for any inconvenience. 
 > 
 > Would you please give me more information that how to
 recognize the difference in the lattice definition. 
 > If I am right in both softwares (QE and MS) A=B 
 > So, how did you recognize the difference? 
 
 Actually I didn't (at least initially). But from experience
 I know that
 such kinds of problems are typically due to mismatches in
 lattice
 definitions. Your reference to A=Bhttp://www.gnu.org/philosophy/no-word-attachments.html
 
 ___
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 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
 

[Pw_forum] R: Fermi energy

[DELLACA' Valentina (CRF)]

Dear Giuseppe,
Thanks a lot. Indeed it was a 1d-2.
I am going to read the articles you suggested.
Best regards,
Valentina 

Valentina Dellac?
Group Materials Labs
PA ? Materials CAE Development & Virtual Analysis 

?
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel? +39 011 9083138
Fax +39 011 9083666

www.crf.it 


-Messaggio originale-
Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per 
conto di Giuseppe Mattioli
Inviato: mercoled? 28 maggio 2014 12:07
A: pw_forum at pwscf.org
Oggetto: Re: [Pw_forum] Fermi energy


Dear Valentina

> Is it already the Fermi Energy defined in the article by Zunger?

Definitely not! You should individuate the valence band maximum and use the 
corresponding eigenvalue in the formula as a constant. The Fermi level is the 
variable (you calculate the formation energy at a given Fermi level, and, 
possibly, the transition level between two different charge states of the same 
defect). The rationale is that the position of transition levels should be 
independent on the Fermi level. I may suggest (but do not tell prof. Zunger, 
please...) that Van de Walle's paper is somewhat clearer:

Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.

A very recent review by Pacchioni and Di Valentin, which improves in some 
details the calculation of transition levels, can be found here:

http://pubs.acs.org/doi/pdf/10.1021/ar4002944

There is also another detail, often hidden into the papers. When you perform 
the calculations in a plane-wave/pseudopotential PBC framework, if you change 
the total charge, you also insert a background charge that shift the potential 
(defined up to a constant
value) and, in turn, the eigenvalues. You should insert some DeltaV value in 
the formation energy formula to recover the shift. If the supercell is large, 
and the dielectric constant of the host matrix is high (let us say a >100-atom 
cell of TiO2, for instance), then DeltaV is negligibly small. Otherwise you can 
find something around some tenths of eV. However, Pacchioni and Di Valentin 
have tested a workaround for the estimate of DeltaV (see the review).

> occupations='smearing' with degauss =1d-20

I hope that it is degauss =1d-2

HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting "DELLACA' Valentina (CRF)" :

> Hi,
> We are computing the formation energies of charged defects in 
> supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,
> 235104 (2008) Eq. (1).
> The Fermi energy used here is defined as  Ev (valence band maximun)
> + delta E Fermi ; i.e. is defined with respect the valence band
> maximum.
> The system we are working with is an insulator, and we are using 
> occupations='smearing' with degauss =1d-20 in order to have the Fermi 
> Energy written in the log file.( Please, tell me if we are doing 
> something wrong here!) The question is: the Fermi Energy that I read 
> in the log file, is defined respect to what? Is it already the Fermi 
> Energy defined in the article by Zunger?
> Thanks,
> Regards
> Valentina
>
>
> Valentina Dellac?
> Group Materials Labs
> PA - Materials CAE Development & Virtual Analysis
>
>
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel  +39 011 9083138
> Fax +39 011 9083666
>
> www.crf.it


--

- Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. 
Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique est la conservation des 
droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la 
propri?t?, la s?ret? et la r?sistance ? l'oppression.


Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: 

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[Pw_forum] pw2wannier.x error

[Giovanni Pizzi]

Dear Rajdeep,
at a quick glance everything seems ok, if you want a quantitative 
comparison you can also check the sample output files that we 
distributed with the paper: http://dx.doi.org/10.1016/j.cpc.2014.05.004 
(follow 'program summary URL', then 'download').

If you have further questions specific on Wannier90, I suggest you to 
write on the Wannier mailing list rather than here (see instructions 
here: http://www.wannier.org/forum.html )

Best,

Giovanni


On 05/27/2014 12:06 PM, Rajdeep Banerjee wrote:
> Dear Giovanni Pizzi,
>  Thank you very much for your generous 
> help. I think wannier90-2.0.0 is compatible with espresso-5.0.3. Can 
> you please check the attached input and output files 
> (Si_boltzmann.tar.gz ) to see if there's any discrepancy (as I'm just 
> a beginner in wannier )Here's a step by step list of the things I did:
> 1. downloaded "espresso+PHonon-5.0.3.tar.gz"
> 2. unpacked:  tar -zxvf espresso+PHonon-5.0.3.tar.gz
> 3. cd espresso-5.0.3
> 4. ./configure --enable-parallel
> 5. make pw
> 6. make pp
>
> I downloaded wannier90-2.0.0:
> 1. cp ./config/make.sys.gfort ./make.sys
> 2. make
>
> Then I ran the files in ./examples/example16/
>
> >> path/espresso-5.0.3/bin/pw.x < Si.scf > Si.scf.out
> >> path/espresso-5.0.3/bin/pw.x < Si.nscf > Si.nscf.out
> >> pathforwannier2.0.0/wannier90.x -pp Si
> >> path/espresso-5.0.3/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out
> >> pathforwannier2.0.0/wannier90.x Si
> >> pathforwannier2.0.0/postw90.x Si
>
> All these were run in serial and parallel (except of course 
> wannier90.x) without error.
>
> Thanks a lot.
>
> Rajdeep Banerjee
> JNCASR
> Bangalore, India
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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[Pw_forum] multiples site Hubbard U

[Matteo Cococcioni]

Dear Tommaso,

the same supercell is good for both. You can calculate the U for both
atomic species at the same time simply including both responses in the same
response matrices.

hope this helps.

Matteo


On Wed, May 28, 2014 at 11:47 AM, Tommaso Francese <
neutrinofrancese at gmail.com> wrote:

> Dear all,
> i?m working on a Yttria doped Zirconia, YSZ. I have understood how to
> calculate the U values for a single site, but how can i calculate the U
> values for both the transition metal inside the same structure, e.g. Zr and
> Y in YSZ structure? Do i have to build a supercell even in this case?
> Thanks in advance,
> Tommaso Francese.
> Universit? C? Foscari of Venice.
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Fermi energy

[Giuseppe Mattioli]

Dear Valentina

> Is it already the Fermi Energy defined in the article by Zunger?

Definitely not! You should individuate the valence band maximum and  
use the corresponding eigenvalue in the formula as a constant. The  
Fermi level is the variable (you calculate the formation energy at a  
given Fermi level, and, possibly, the transition level between two  
different charge states of the same defect). The rationale is that the  
position of transition levels should be independent on the Fermi  
level. I may suggest (but do not tell prof. Zunger, please...) that  
Van de Walle's paper is somewhat clearer:

Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.

A very recent review by Pacchioni and Di Valentin, which improves in  
some details the calculation of transition levels, can be found here:

http://pubs.acs.org/doi/pdf/10.1021/ar4002944

There is also another detail, often hidden into the papers. When you  
perform the calculations in a plane-wave/pseudopotential PBC  
framework, if you change the total charge, you also insert a  
background charge that shift the potential (defined up to a constant  
value) and, in turn, the eigenvalues. You should insert some DeltaV  
value in the formation energy formula to recover the shift. If the  
supercell is large, and the dielectric constant of the host matrix is  
high (let us say a >100-atom cell of TiO2, for instance), then DeltaV  
is negligibly small. Otherwise you can find something around some  
tenths of eV. However, Pacchioni and Di Valentin have tested a  
workaround for the estimate of DeltaV (see the review).

> occupations='smearing' with degauss =1d-20

I hope that it is degauss =1d-2

HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting "DELLACA' Valentina (CRF)" :

> Hi,
> We are computing the formation energies of charged defects in  
> supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,  
> 235104 (2008) Eq. (1).
> The Fermi energy used here is defined as  Ev (valence band maximun)  
> + delta E Fermi ; i.e. is defined with respect the valence band  
> maximum.
> The system we are working with is an insulator, and we are using  
> occupations='smearing' with degauss =1d-20 in order to have the  
> Fermi Energy written in the log file.( Please, tell me if we are  
> doing something wrong here!)
> The question is: the Fermi Energy that I read in the log file, is  
> defined respect to what? Is it already the Fermi Energy defined in  
> the article by Zunger?
> Thanks,
> Regards
> Valentina
>
>
> Valentina Dellac?
> Group Materials Labs
> PA - Materials CAE Development & Virtual Analysis
>
>
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel  +39 011 9083138
> Fax +39 011 9083666
>
> www.crf.it


-- 

- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.


Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: 

[Pw_forum] multiples site Hubbard U

[Tommaso Francese]

Dear all, 
i?m working on a Yttria doped Zirconia, YSZ. I have understood how to calculate 
the U values for a single site, but how can i calculate the U values for both 
the transition metal inside the same structure, e.g. Zr and Y in YSZ structure? 
Do i have to build a supercell even in this case?
Thanks in advance,
Tommaso Francese.
Universit? C? Foscari of Venice.

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

 Dear Prof. Kokalj

Maybe this question bored you, but it is important for me. Sorry for any 
inconvenience. 

Would you please give me more information that how to recognize the difference 
in the lattice definition. If I am right in both softwares (QE and MS) A=B wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Wednesday, May 28, 2014, 9:25 AM
 
 On Wed, 2014-05-28 at 08:51 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you very much for your kindness. I checked the
 positions that I gathered from MS Visualizer to prepare
 ibrav=7 input. 
 
 Don't know what is MS Visualizer. Anyway I took a closer
 look and
 realized that the problem is the lattice definition, which
 is different
 in the two cases (MS Visualizer vs QE). All you need to do
 is to swap
 the columns, i.e., this will work for ibrav=7:
 
 ATOMIC_POSITIONS crystal
 ? Ba? ? 0.0? ?
 0.0???0.0
 ? As? ? 0.0? ?
 0.34710???0.34710
 ? As? ? 0.0? ?
 0.65290???0.65290
 ? Ni? ? 0.5? ?
 0.75000???0.25000
 ? Ni? ? 0.5? ?
 0.25000???0.75000
 
 
 Regards, Tone
 -- 
 Anton Kokalj
 J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
 (tel: +386-1-477-3523 // fax:+386-1-477-3822)
 
 Please, if possible, avoid sending me Word or PowerPoint
 attachments.
 See:? http://www.gnu.org/philosophy/no-word-attachments.html
 
 ___
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 Pw_forum at pwscf.org
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[Pw_forum] ?????? ?????? questions about the results of projwfc.x

[H*X]

s, 


 Xin






-- Original --
 From:  "Paolo Giannozzi";;
Date:  Wed, May 21, 2014 09:38 PM
 To:  "PWSCF Forum"; 

Subject:  Re: [Pw_forum] questions about the results of projwfc.x
 


On Wed, 2014-05-21 at 20:09 +0800, H*X wrote:

> But I got confused that there is no shift of spin up and spin down,
> since we know that Fe atom is a ferromagnetic one.

you know, the code doesn't. In magnetic sytems you have either
 to fix the magnetization, or to break symmetry.

P.

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
 
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 .

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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

Dear Prof. Kokalj

Thank you for your help. The problem is solved with your help.

Thanks again.

Regards

David Foster

Ph.D. Student of Chemistry


On Wed, 5/28/14, Tone Kokalj  wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Wednesday, May 28, 2014, 9:25 AM
 
 On Wed, 2014-05-28 at 08:51 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you very much for your kindness. I checked the
 positions that I gathered from MS Visualizer to prepare
 ibrav=7 input. 
 
 Don't know what is MS Visualizer. Anyway I took a closer
 look and
 realized that the problem is the lattice definition, which
 is different
 in the two cases (MS Visualizer vs QE). All you need to do
 is to swap
 the columns, i.e., this will work for ibrav=7:
 
 ATOMIC_POSITIONS crystal
 ? Ba? ? 0.0? ?
 0.0???0.0
 ? As? ? 0.0? ?
 0.34710???0.34710
 ? As? ? 0.0? ?
 0.65290???0.65290
 ? Ni? ? 0.5? ?
 0.75000???0.25000
 ? Ni? ? 0.5? ?
 0.25000???0.75000
 
 
 Regards, Tone
 -- 
 Anton Kokalj
 J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
 (tel: +386-1-477-3523 // fax:+386-1-477-3822)
 
 Please, if possible, avoid sending me Word or PowerPoint
 attachments.
 See:? http://www.gnu.org/philosophy/no-word-attachments.html
 
 ___
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
 

[Pw_forum] Real space force constants file

[Sridhar Sadasivam]

Thanks so much Prof. Giannozzi. I apologize for repeating the question.
Sridhar


On Wed, May 28, 2014 at 1:31 AM, Paolo Giannozzi
wrote:

> I just added point 7.7 of the FAQs, since this question is asked
> more often than not: http://www.quantum-espresso.org/faq/phonons/#7.7
>
> P.
>
> On Tue, 2014-05-27 at 09:20 +0530, Sridhar Sadasivam wrote:
> > Dear QE users and developers,
> >
> >
> > I am trying to use the real space force constants file obtained from
> > q2r.x to do some other calculations outside of QE. For this purpose, I
> > am trying to understand the format of the force constants file. I am
> > attaching a sample force constants file obtained by performing ph.x
> > and q2r.x on bulk silicon with a 4 x 4 x 4 q-mesh.
> >
> >
> > In the 22nd line in the file, it says 1 1 1 1. I believe the first two
> > 1's denote the x-direction and the last two 1's denote atom numbers
> > within the two-atom unit cell of silicon. After this it loops over all
> > 64 different combinations of indices in a 4 x 4 x 4 mesh and lists the
> > force constants in the 4th column. What do these 64 different
> > combinations mean? Do they denote unit cells?
> >
> >
> > For instance, let's take the first line: 1 1 1 2.6997. 2.6997 is the
> > force constant between which atoms?
> >
> >
> > Thanks for your help!
> > Sridhar
> > Purdue University
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
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[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

Dear Prof. Kokalj
Please change .bin extensions to .cif to see the files.
Regards

David Foster

Ph.D. Student of Chemistry


On Tue, 5/27/14, Tone Kokalj  wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Tuesday, May 27, 2014, 11:56 PM
 
 On Tue, 2014-05-27 at 10:50 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you again for your guide. I usually use it, but
 introducing 0

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[Tone Kokalj]

On Tue, 2014-05-27 at 10:50 -0700, David Foster wrote:
> Dear Prof. Kokalj
> Thank you again for your guide. I usually use it, but introducing 0 in cases which there are symmetry, increases speed of calculations.

In this case, one way to convert is this: first convert from
"crystal-conventional" coordinates to Cartesian and then from Cartesian
to "crystal-primitive". This involves a bit of matrix algebra and
"octave" program comes very handy in this respect.

Regards.
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[David Foster]

Dear Prof. Kokalj
Thank you very much for your kindness. I checked the positions that I gathered 
from MS Visualizer to prepare ibrav=7 input. I have attached two cif files, one 
belonging to primitive_p1, and the other belonging to conventional_p1 (here p1 
means no symmetry or all atoms). Both files I generated from MS. You can see 
that the lattice parameters that have been used for crystal positions of atoms 
(from primitive_p1.cif) all belong to the primitive. Please check the files.
If the files areopened with other programs such as Vesta, you can see the 
positions of file primitive_p1.cif are relative to primitive translational 
vectors.
It will be appreciated if you help.
PS: I generated nanotube (ibrav=12) by this method and everything is OK. If it 
is necessary, I can send it too.
Thanks again, and sorry for delay. 

Regards

David Foster

Ph.D. Student of Chemistry


On Tue, 5/27/14, Tone Kokalj  wrote:

 Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
 To: pw_forum at pwscf.org
 Date: Tuesday, May 27, 2014, 11:56 PM
 
 On Tue, 2014-05-27 at 10:50 -0700,
 David Foster wrote:
 > Dear Prof. Kokalj
 > Thank you again for your guide. I usually use it, but
 introducing 0<ibrav<14 in cases which there are
 symmetry, increases speed of calculations.
 
 In this case, one way to convert is this: first convert
 from
 "crystal-conventional" coordinates to Cartesian and then
 from Cartesian
 to "crystal-primitive". This involves a bit of matrix
 algebra and
 "octave" program comes very handy in this respect.
 
 Regards.
 -- 
 Anton Kokalj
 J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
 (tel: +386-1-477-3523 // fax:+386-1-477-3822)
 
 Please, if possible, avoid sending me Word or PowerPoint
 attachments.
 See:? http://www.gnu.org/philosophy/no-word-attachments.html
 
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[Pw_forum] projwfc / ZHEEV parameter

[Paolo Giannozzi]

On Tue, 2014-05-27 at 17:16 -0300, Osmair Vital Osmair wrote:

>  ** On entry to ZHEEV parameter number  5 had an illegal value

from the user guide:

On IBM machines with ESSL libraries installed, there is a potential
conflict between a few LAPACK routines that are also part of ESSL, but
with a different calling sequence. The appearance of run-time errors
like ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE is a
signal that you are calling the bad routine. If you have defined
-D__ESSL you should load ESSL before LAPACK: see variable LAPACK_LIBS in
make.sys.

P.
-- 
Paolo Giannozzi, Dept. Chemistry, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222