[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

[Jota Be]

Yes, sorry, that was the problem.
Thank you!


On Thu, Apr 24, 2014 at 4:12 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

>
> you need to close the namelist with a "/"
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Regarding LO-TO phonon dispersions for semiconductors and insulators

[Kondaiah Samudrala]

Dear all,

I successfully completed the phonon dispersion calculations for  tetragonal
structure (insulator) by following example06.
Now, I want to add LO-TO splitting to plot the phonon dispersion. Can any
one please suggest me for necessary  flags added to ph.x, q2r.x and
matdyn.x inputs.

Here I am adding my ips ..Thanks in advance
*For phonons*
phonons at Full
 &inputph
   prefix='$NAME',
   fildyn='$NAME.dyn',
   tr2_ph=1.0d-16,
   epsil=.true.
   amass(1)=18.99840,
   amass(2)=24.305,
   outdir='./tmp'
   ldisp=.true.,
   nq1=4, nq2=4, nq3=4
 /
*q2r.x*
&input
   fildyn='$NAME.dyn', zasr='simple',flfrc='$NAME2444_with_ASR.fc'
*matdy.x*
 &input
amass(1)=18.998,amass(2)=24.305, asr='simple',
flfrc='$NAME444_with_ASR.fc', flfrq='$NAME_with_ASR.freq'

With regards
S. Applakondaiah
PhD student
University of Hyderabd
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[Pw_forum] Fwd: copper norm-conserving pseudopotential

[Pietro Bonfa']

Dear Amin Torabi,

I googled that and found that Davide Ceresoli made a NC pseudo for Copper.

https://sites.google.com/site/dceresoli/pseudopotentials#Cu

I just tested it in Cu2O and obtained the figure attached. I'd be glad
to receive your testing results.

Kind regards,
Pietro Bonfa'

On 04/24/2014 04:25 PM, Amin Torabi wrote:
> Lorenzo,
> 
> Any idea where I can get one?
> 
> 
> On Thu, Apr 24, 2014 at 8:03 AM, Lorenzo Paulatto
> mailto:lorenzo.paulatto at impmc.upmc.fr>>
> wrote:
> 
> 
> On 04/23/2014 07:43 PM, Amin Torabi wrote:
>> Dear all,
>>
>> Does anyone know Why there isn't any norm-conserving
>> pseudopotential for copper in the nc_ps_collection.job file of the
>> pslibrary package?
> Because it takes a lot of human time to make one.
>>
>> Thanks for letting me know!
> HTH
>>
>>
>> -- 
>> **
>> Amin Torabi
>> Ph.D. Candidate
>> Department of Chemistry
>> University of Western Ontario
>> **
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> -- 
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Universit? Paris 6
>> +33 (0)1 44 275 084  / skype: 
>> paulatz
>> http://www-int.impmc.upmc.fr/~paulatto/
>> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> 
> -- 
> **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 


-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy
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[Pw_forum] Fwd: copper norm-conserving pseudopotential

[Lorenzo Paulatto]

On 04/24/2014 04:25 PM, Amin Torabi wrote:
> Lorenzo,
>
> Any idea where I can get one?
>

I think there are a couple here:


cheers
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] "DFT+U"

[francesca costanzo]

Thank you for your suggestions.
Francesca



On 24 April 2014 15:22, Matteo Cococcioni  wrote:

> Dear Francesca,
>
> there are also some tutorials on the topics linked in the webpage of QE.
> Probably it's worth you give them a look and try to run them in order to
> get familiar with the input (and with the output).
>
> best,
>
> Matteo
>
>
>
>
> On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo  unibo.it>wrote:
>
>>
>> Dear all,
>> I have a question concerning DFT+U approach in PW,
>> according to the linear response theory (Ref. PRB, 67, 153106, 2003).
>> I would like to set in my input for the b-NiOOH structure,
>> the value of U-J effective of 5.5 for Ni.
>>
>> If I understand well, I should set in the
>> &system section
>> the lda_plus_u = .true.,
>>  U_projection_type = 'atomic',
>>
>> and how I can set U-J effective=5.5 eV?
>>
>> I got confused from all the keywords in the input file descriptions.
>>
>> thank you in advance for your help.
>>
>>  Francesca
>>
>> -
>> Francesca Costanzo, Ph.D
>> Faculty of Science,
>> Leiden Institute of Chemistry,
>> Theoretical Chemistry
>> Gorlaeus Laboratories
>> Einsteinweg 55
>> 2333 CC Leiden
>>
>> -
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] "DFT+U"

[Matteo Cococcioni]

Dear Francesca,

there are also some tutorials on the topics linked in the webpage of QE.
Probably it's worth you give them a look and try to run them in order to
get familiar with the input (and with the output).

best,

Matteo




On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo wrote:

>
> Dear all,
> I have a question concerning DFT+U approach in PW,
> according to the linear response theory (Ref. PRB, 67, 153106, 2003).
> I would like to set in my input for the b-NiOOH structure,
> the value of U-J effective of 5.5 for Ni.
>
> If I understand well, I should set in the
> &system section
> the lda_plus_u = .true.,
>  U_projection_type = 'atomic',
>
> and how I can set U-J effective=5.5 eV?
>
> I got confused from all the keywords in the input file descriptions.
>
> thank you in advance for your help.
>
>  Francesca
>
> -
> Francesca Costanzo, Ph.D
> Faculty of Science,
> Leiden Institute of Chemistry,
> Theoretical Chemistry
> Gorlaeus Laboratories
> Einsteinweg 55
> 2333 CC Leiden
>
> -
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] "DFT+U"

[Pietro Bonfa']

Dear Dr. Costanzo,

you can set U by using Hubbard_U(i), (i=1,ntyp) in the 'system' namelist:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3120527

The details on what is U are in this paper:  PRB 71, 035105 (2005) (see
lda_plus_u_kind in PW input docs).

Hope this helps,
kind regards,
Pietro


On 04/24/2014 02:11 PM, francesca costanzo wrote:
> 
> Dear all,
> I have a question concerning DFT+U approach in PW,
> according to the linear response theory (Ref. PRB, 67, 153106, 2003).
> I would like to set in my input for the b-NiOOH structure,
> the value of U-J effective of 5.5 for Ni.
> 
> If I understand well, I should set in the
> &system section
> the lda_plus_u = .true.,
>  U_projection_type = 'atomic',
> 
> and how I can set U-J effective=5.5 eV?
>  
> I got confused from all the keywords in the input file descriptions.
> 
> thank you in advance for your help.
>
>  Francesca
> -
> Francesca Costanzo, Ph.D
> Faculty of Science,
> Leiden Institute of Chemistry,
> Theoretical Chemistry
> Gorlaeus Laboratories
> Einsteinweg 55
> 2333 CC Leiden
> -
> 
>  
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> 


-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy

[Pw_forum] tpss: too many bands are not converged

[Yves Ferro]

Dear Davide,

Mete-GGA functional such as TPSS are known to have convergency problems and 
numerical instabilities during scf cycles, specifically when the unit-cell 
contains a lot of free volume, such as in your case probably.
You can try to decrease the size of the unit-cell in order to minimize the free 
space it contains. Of course, this will be at the expense of the inter-polyemer 
interaction you probably want to avoid.

Nevertheless, this will probably not cure your problem, which to my knowledge 
has no other solution than changing the meta-GGA functional to a GGA one.
Best regards,

Yves
 


Le 24 avr. 2014 ? 13:36, Davide Tiana a ?crit :

> 
> Dear all,
> I've been trying to calculate a polymer using tpss. I already fully  
> optimised it with different functional (pbesol, pw91, hse) and  
> pseudopotential (nc, paw). For some reason (apologise my ignorance if  
> it should be well known) when I try to calculate using tpss nc the  
> system simply does not converge crashing with this error:
> 
>  Error in routine c_bands (1):
>  too many bands are not converged
> 
> After some reaserch in old pw-forum mails, I tried decreasing  
> mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF  
> and local-TF.
> everythings failed.
> 
> Does anyone have any tips or idea of why the system can't converge?
> 
> Thanks a lot,
> Davide
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] "DFT+U"

[francesca costanzo]

Dear all,
I have a question concerning DFT+U approach in PW,
according to the linear response theory (Ref. PRB, 67, 153106, 2003).
I would like to set in my input for the b-NiOOH structure,
the value of U-J effective of 5.5 for Ni.

If I understand well, I should set in the
&system section
the lda_plus_u = .true.,
 U_projection_type = 'atomic',

and how I can set U-J effective=5.5 eV?

I got confused from all the keywords in the input file descriptions.

thank you in advance for your help.

 Francesca
-
Francesca Costanzo, Ph.D
Faculty of Science,
Leiden Institute of Chemistry,
Theoretical Chemistry
Gorlaeus Laboratories
Einsteinweg 55
2333 CC Leiden
-
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[Pw_forum] Fwd: copper norm-conserving pseudopotential

[Lorenzo Paulatto]

On 04/23/2014 07:43 PM, Amin Torabi wrote:
> Dear all,
>
> Does anyone know Why there isn't any norm-conserving pseudopotential 
> for copper in the nc_ps_collection.job file of the pslibrary package?
Because it takes a lot of human time to make one.
>
> Thanks for letting me know!
HTH
>
>
> -- 
> **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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[Pw_forum] Mixing factor-errata corrige

[Tommaso Francese]

Sorry, i made a mistake writing mixing factor, i was thinking about mixing 
beta. 
Thank you all,
Tommaso Francese
Universit? C? Foscari of Venice
Il giorno 23/apr/2014, alle ore 21:39, Tommy  ha 
scritto:

> Dear all, even if the topic have already been discussed, however I'd like to 
> ask you if someone can give me a way to define correctly which mixing_beta I 
> have to apply for different cases, for instance insulators, semiconductors 
> and metallic systems. 
> Moreover, just for my personal curiosity, shall I ask you which kind of 
> general parameters would you set for a scf calculation of a simple cubic 
> zirconia, ZrO2, with the aim of obtaining the DOS? 
> Thank you all, 
> Tommaso Francese
> Universit? C? Foscari of Venice

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[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

[Jota Be]

  F.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Hg   0.0   0.0   0.0
F2.616499084   0.55867   0.55867
F1.308319607   1.308228666   1.308228666
F    3.924790294   1.308274780   1.308274780
K_POINTS automatic
 6 10 10  0 0 0
*
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[Pw_forum] tpss: too many bands are not converged

[Davide Tiana]

Dear all,
I've been trying to calculate a polymer using tpss. I already fully  
optimised it with different functional (pbesol, pw91, hse) and  
pseudopotential (nc, paw). For some reason (apologise my ignorance if  
it should be well known) when I try to calculate using tpss nc the  
system simply does not converge crashing with this error:

  Error in routine c_bands (1):
  too many bands are not converged

After some reaserch in old pw-forum mails, I tried decreasing  
mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF  
and local-TF.
everythings failed.

Does anyone have any tips or idea of why the system can't converge?

Thanks a lot,
Davide

[Pw_forum] Fwd: copper norm-conserving pseudopotential

[Amin Torabi]

Lorenzo,

Any idea where I can get one?


On Thu, Apr 24, 2014 at 8:03 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

>
> On 04/23/2014 07:43 PM, Amin Torabi wrote:
>
>   Dear all,
>
>  Does anyone know Why there isn't any norm-conserving pseudopotential for
> copper in the nc_ps_collection.job file of the pslibrary package?
>
> Because it takes a lot of human time to make one.
>
>
>  Thanks for letting me know!
>
> HTH
>
>
>
>  --
>  **
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **
>
>
> ___
> Pw_forum mailing listPw_forum at 
> pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6+33 (0)1 44 275 084 / skype: 
> paulatzhttp://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>


-- 
**
Amin Torabi
Ph.D. Candidate
Department of Chemistry
University of Western Ontario
**
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[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

[Lorenzo Paulatto]

you need to close the namelist with a "/"

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] q-mesh breaks symmetry

[Ari P Seitsonen]

Dear Nh Ben,

   Sorry, I haven't found time to look at your system more carefully (well, 
I tried, but it seemed to run, at least the first q vectors, with 
PBE-PAWs).

   If you are interested in my Thesis, the link 
http://opus.kobv.de/tuberlin/volltexte/2002/152/ leads to it; discussion 
about the symmetry and Monkhorst-Pack is mainly in the Appendices. That's 
why I would recommend to use at least k1 = k2 in the input, ("4 4 3  0 0 
0" or "4 4 3  0 0 1").

   If you still need help please report your present input file(s) and the 
version of QE you are trying to use, and I'll try to get back to it (or 
some one else who is more of an expert on this).

 Good Luck from Lille/France,

apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Tue, 22 Apr 2014, BENYAHIA NEZHA wrote:

> Dear Ari Paavo Seitsonen
> 
> Firsly thank you for your response.
> I have tried again with? K_POINTS (automatic)? 4 4 3 1 1 1 on the scf 
> calculation, and (nq1=4, nq2=4, nq3=4) on the phonon's input file,
> these are what i did, consequently the dynamicall matrix were calculated 
> normally, however it gaves me a wrong dispersion curve. I dont
> really understand what do you mean with "try without shifting the k points, 
> so without k1 = k2 = k3"??? why it displays me q-mesk break
> symmetry when i use (nq1=4, nq2=4, nq3=4) in phonon's input file and not for 
> (nq1=4, nq2=4, nq3=3).
> I apreciate if i read your ancient PhD thesis but where can i find it??
> ?
> 
> 
> Regards
> Nh Ben
> 
>

[Pw_forum] tpss: too many bands are not converged

[Mike Marchywka]

> From: yves.ferro at univ-amu.fr
> Date: Thu, 24 Apr 2014 14:18:10 +0200
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] tpss: too many bands are not converged
>
> Dear Davide,
>
> Mete-GGA functional such as TPSS are known to have convergency problems and 
> numerical instabilities during scf cycles, specifically when the unit-cell 
> contains a lot of free volume, such as in your case probably.

By free volume, you mean places where n and likely grad everything are 
numerical noise? ?AFAICT, the converge of SCF is largely empirical
as there does not seem to be much theory here. ?In any case, you would like to 
think that the areas lacking "physics" should not be that
big a factor in the overall calculation and if that is not the case there may 
be something interesting here to explore :)

> You can try to decrease the size of the unit-cell in order to minimize the 
> free space it contains. Of course, this will be at the expense of the 
> inter-polyemer interaction you probably want to avoid.
>
> Nevertheless, this will probably not cure your problem, which to my knowledge 
> has no other solution than changing the meta-GGA functional to a GGA one.

I took a look at the "z" parameter which being a ratio could have some issue 
with small denominators. With some initial work,
it looks like there are better ways to calculate it than directly from real 
quantities such as n and grad mags,?
but I am still trying to test what may be trivially wrong math :)
I think my latest result was something to the effect that you could reduce z to 
A/(A+B)( both non-negative)
?if you calculate everything from?psi and the grad of psi expressed in polar 
form, not much different from some formula
for current densities, ?and maybe find a limit when A and B are both zero.?

I had originally hoped to try to test it for trivial issues in JDFTX and c++ or 
c with libxc using an expanded interface scheme
to let me pass z or grad psi in polar form but it will require a bit of effort. 
?Curious if anyone else here has examined
this or has literature references they care to share. Seems disconcerting that 
something with physical meaning would have these
kinds of implementation issues - perhaps something else can be learned from 
investigating.?

Thanks.

> Best regards,
>
> Yves
>
>
>
> Le 24 avr. 2014 ? 13:36, Davide Tiana a ?crit :
>
>>
>> Dear all,
>> I've been trying to calculate a polymer using tpss. I already fully
>> optimised it with different functional (pbesol, pw91, hse) and
>> pseudopotential (nc, paw). For some reason (apologise my ignorance if
>> it should be well known) when I try to calculate using tpss nc the
>> system simply does not converge crashing with this error:
>>
>> Error in routine c_bands (1):
>> too many bands are not converged
>>
>> After some reaserch in old pw-forum mails, I tried decreasing
>> mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF
>> and local-TF.
>> everythings failed.
>>
>> Does anyone have any tips or idea of why the system can't converge?
>>
>> Thanks a lot,
>> Davide
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
  

[Pw_forum] xcrysden

[mohammad moaddeli]

Dear all,

I usually install Xcrysden on Fedora 64 bit operating systems, but I have a few 
problems with installing it on 32 bit OS. Is there any libraries I should 
install?

Any help will be appreciated,
Mohammad
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[Pw_forum] QE 5.0.99: invalid pointer error

[Paolo Giannozzi]

On Tue, 2014-04-15 at 17:01 +0400, ? ??? wrote:

> Checking electric2...*** Error in
> `/home/metalian/Quant/espresso-current/PW/src/pw.x': free(): invalid
> pointer: 0x0580d290 ***

should be fixed now. Thank you for reporting this

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

[Pw_forum] how to expolit the parallelism

[Paolo Giannozzi]

On Sat, 2014-04-19 at 16:47 +0100, Davide Tiana wrote:

> Looking on the output I can only have the dense one:

> Dense  grid:  1142409 G-vectors FFT dimensions: ( 108, 108, 192)
> 
> how can I know the smooth dimensions?

if you do not specify ecutrho > 4*ecutwfc, Smooth grid = Dense grid

> 2) band parallelisation:
> is it worthy?

currently no, unless you run exact exchange calculations

> I think here the number I've to look is, for instance, 56
> 
> Kohn-Sham Wavefunctions 1.03 Mb (   1201,   56)

during iterative diagonalization you have 2 to 4 times that value,
which is anyway small

> probably more important is it alternative and better to ntg or it can  
> be combined with it?

it can be in principle combined, but it is not worth for so few bands

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

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

[Paolo Giannozzi]

I would increase degauss by at least a factor 10.
The kind of behavior you have is typical of metals
that are not treated as such. degauss=0.001 is
very small and it may not have enough effect.

For a Gamma-only calculation, K_POINTS gamma is 
faster (allows the usage of memory- and cpu-saving 
tricks). 1000 bands (instead of 1300) should be 
sufficient. For a first test you should use smaller
cutoffs.

Paolo

On Sun, 2014-04-20 at 09:20 -0700, David Foster wrote:
> Dear users
> 
> I have prepared an input for interaction between CO and Pd(110). I optimized 
> 3*3*3 supercell of Pd bulk, and then cleaved a 110 surface and constructed a 
> slab. I inserted CO molecule which has been optimized with QE5.0.2 in it. 
> Now, I try to optimize this mixed system (CO+Pd(110)).
> 
> My main problem is that in scf I see the fluctuation in energies. My input 
> and output has been attached. In all calculations I used QE5.0.2 and the same 
> USPP. I used PBE DFT in the PP. I used nspin=2 due to the presence of oxygen 
> atom. I introduced start_magnetization for all species. I fixed three bottom 
> layers in the cell. I used ibrav=14 to optimize bulk phase of Pd, and didn't 
> change it in all computation.
> I used degauss=0.001RY. In addition I used smearing technique for both bulk 
> and slab.
> 
> The run is continuing, but I think finally, I will encounter with problem.
> 
> Any idea for rapid convergence and solve the issue in fluctuation energy is 
> appreciated.
> 
> 
> 
> 
> Regards
> 
> David Foster
> 
> Ph.D. Student of Chemistry
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problems with pp.x plot_num=[8,17]

[Paolo Giannozzi]

On Mon, 2014-04-21 at 17:31 +0200, Thomas Gruber wrote:

> In all cases I have done a previous scf calculation to create a save 
> folder with "wf_collect=.true.". "plot_num=0" works  fine, but:
> 1. plot_num=8
> I have the same input file, just with the different plot_num and I got 
> the error, that "the calculation was run with a different number of 
> cores. Use wf_collect=.true". The scf calculation has been run with 
> different number of cores, but I used "wf_collect=.true." and for 
> plot_num=0 it works.

plot_num=0 doesn't require wavefunctions, so no consistency check 
is performed; plot_num=8 requires them, so a check is performed, 
but it is done in the wrong place. It should be fixed now (once
again: I was convinced that it was already fixed). Thank you for
reporting this

Paolo

> 2. plot_num=17
> Since I used PAW pseudopotentials I wanted to run the bader analysis 
> from "http://theory.cm.utexas.edu/bader/"; and like to have all electrons 
> and not just the 4 valence electrons. But when I create the cube file I 
> do not get all electron with the bader analysis. Did anyone tried the 
> all electron reconstruction? Even with an FFT grid of 200x200x200 
> instead of the standard 36^3 I just get a total number of electrons of 8 
> for 2 Si-Atoms.
> 
> Thanks in advise.
> 
> 

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

[Pw_forum] Thermo

[Paolo Giannozzi]

On Mon, 2014-04-21 at 10:58 +0200, Suza W wrote:


> (1) CVS gets stuck at thermo_pw/src/write_read_energy.f90 .  

just tried, it works for me

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