Re: [Pw_forum] pw2casino utility with IBM compilers

[Paolo Giannozzi]

Sorry, "pw2blip.f90", not "pw2blyp.f90" !

On Thu, Sep 29, 2016 at 7:46 AM, Paolo Giannozzi 
wrote:

> The FFT routines in the ESSL library require a more complex initialization
> that similar routines. Try first of all to figure out if it is one of the
> two calls to "cfft3ds" in pw2blyp.f90 that causes the crash
>
> Paolo
>
> On Thu, Sep 29, 2016 at 6:06 AM, Kayahan Saritas  wrote:
>
>> Dear PWSCF users,
>>
>> I am trying to generate blip wavefunctions from PWSCF calculations using
>> pw2casino utility. I perform my calculations in Cetus, ALCF supercomputer
>> using IBM compilers.
>>
>> For a small system like diamond unitcell, everything works perfectly, but
>> when I need to generate the blip wavefunctions for a larger system, then I
>> receive the following error:
>>
>> " Energies determined by pw2casino tool
>>  -
>>  Kinetic energy645.573764100583503  au  =   1291.14752820116701  Ry
>>  Local energy  -1390.02514792081547  au  =   -2780.05029584163094  Ry
>>  Non-Local energy  -100.417739159657387  au  =   -200.835478319314774  Ry
>>  Ewald energy  -544.882170374093334  au  =   -1089.76434074818667  Ry
>>  xc contribution   -131.815055561615992  au  =   -263.63023231984  Ry
>>  hartree energy472.598815097257898  au  =   945.197630194515796  Ry
>>  Smearing (-TS)-0.154699882928479929E-01  au  =
>> -0.309399765856959857E-01  Ry
>>  Total energy  -1066.08405151198485  au  =   -2132.16810302396971  Ry
>>
>> Writing file pwscf.bwfn.data.b1 for program CASINO.
>>
>> Blip grid: 30x56x144
>>
>> DCFT : 2538-2014
>> The routine must be initialized with the present value of (ARG NO. 8).
>>
>> DCFT : 2538-2099
>> End of input argument error reporting. For more information, refer to
>> Engineering and Scientific Subroutine Library Guide and Reference.
>>
>> DCFT : 2538-2604
>> Execution terminating due to error count for error number 2099.
>>
>> DCFT : 2538-2605
>> Message summary:  2014 - 1
>>
>> DCFT : 2538-2605
>> Message summary:  2099 - 1
>>
>> DCFT : 2538-2605
>> Message summary:  2610 - 6 "
>>
>> This error is printed out after pw2casino utility calculates the energies
>> and starts writing the wavefunction. I tried multiple cases in terms of
>> number of nodes and MPI threads, but result have been the same. The same
>> input file works perfectly on a local cluster with intel compilers. I have
>> also attached the make.sys file that I used to compile espresso on this
>> machine. Please let me know if you need any further information. Looking
>> forward to hear any suggestions.
>>
>> Thanks,
>> Kayahan
>>
>> PhD Student
>> Materials Science and Engineering
>> MIT
>>
>>
>>
>>
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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
>
>


-- 
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] HSE+MD in QE

[jiayu dai]

Hello everybody. I am inquiring that if it is possible to do calculations of MD 
with HSE functional, although it is expensive. That is to say, if the forces 
from HSE energies have been added at the present stage?

Thanks a lot.




jiayu

--


--

Jiayu Dai (戴佳钰)

Associate Professor,

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

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[Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density

[Muhich Christopher]

Hi everyone,

I want to run a calculation at a low fft grid spacing and then use the 
resulting wavefunction to start a second calculation at a higher fft spacing. 
Is there any way to do this?

I've tried reading in the old charge density but this obviously doesn't work 
because the fft grids don't match.

I've tried reading in the old wavefunction as the starting wavefucntion, but 
this just collapse because atomic charge density is used as a starting point.

Thanks
Chris

Christopher Muhich, PhD
ETH Zurich
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[Pw_forum] Relativistic PAW potential

[Ryky Nelson]

Dear users,

in the relativistic version of (UPF) PAW potentials, I see there is a
quantity called PP_AEWFC_REL. Could anyone tell me how this quantity
different from the usual all-electron partial waves (PP_AEWFC)?

Also, we know that in the non-relativistic PAW calculations, the
transformation (T) is only defined by the AE & PS partial waves:

T = 1 + sum_i ( |AE_phi_i> - |PS_phi_i>) ___
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[Pw_forum] coordinate system for forces when positions are in "crystal" coordinates

[Murray Daw]

Are the forces always calculated in cartesian coordinates?

Specifically, when the positions are given in “crystal” coordinates, are the 
forces in
cartesian coordinates or “crystal” coordinates?

Thank you.

…Murray Daw



MURRAY S. DAW
R. A. Bowen Professor of Physics
Dept of Physics & Astronomy
Clemson University
202A Kinard Labs
Clemson, SC 29634-0978
Phone: (864)656-6702
FAX: (864)656-0805
e-mail: d...@clemson.edu
website http://daw.people.clemson.edu

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Re: [Pw_forum] coordinate system for forces when positions are in "crystal" coordinates

[Giovanni Cantele]

Always cartesian coordinates.
Giovanni


> On 29 Sep 2016, at 15:36, Murray Daw  wrote:
> 
> Are the forces always calculated in cartesian coordinates?
> 
> Specifically, when the positions are given in “crystal” coordinates, are the 
> forces in
> cartesian coordinates or “crystal” coordinates?
> 
> Thank you.
> 
> …Murray Daw
> 
> 
> 
> MURRAY S. DAW
> R. A. Bowen Professor of Physics
> Dept of Physics & Astronomy
> Clemson University
> 202A Kinard Labs
> Clemson, SC 29634-0978
> Phone: (864)656-6702
> FAX: (864)656-0805
> e-mail: d...@clemson.edu 
> website http://daw.people.clemson.edu 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] coordinate system for forces when positions are in "crystal" coordinates

[Paolo Giannozzi]

Yes, forces are always in cartesian axis. Internally they are computed in
(or maybe converted to) crystal axis in order to symmetrize them, but after
symmetrization they are brought back to cartesian axis.

Paolo

On Thu, Sep 29, 2016 at 3:36 PM, Murray Daw  wrote:

> Are the forces always calculated in cartesian coordinates?
>
> Specifically, when the positions are given in “crystal” coordinates, are
> the forces in
> cartesian coordinates or “crystal” coordinates?
>
> Thank you.
>
> …Murray Daw
>
>
> 
> MURRAY S. DAW
> R. A. Bowen Professor of Physics
> Dept of Physics & Astronomy
> Clemson University
> 202A Kinard Labs
> Clemson, SC 29634-0978
> Phone: (864)656-6702
> FAX: (864)656-0805
> e-mail: d...@clemson.edu
> website http://daw.people.clemson.edu
>
>
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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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Re: [Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density

[Lorenzo Paulatto]

You can set starting_pot="file" in input to restart from an existing charge
density file.

Potential or charge density, it does not matter as the former can be
derived form the latter with minimal effort and the other way round. In
fact, when you set starting_pot="file" it is the charge density, not the
potential which is read from file!


The problem is that the code expects to read a file of a certain size,
while the file it finds is smaller. This is not a huge problem in
principle, as all the missing bit correspond to higher energy plane waves,
and you should just put them to zero.

However, this kind of mechanism is not currently implemented in the code,
not there is any project to implement it in a near future (as far as I
know). Also, the input/output system is a bit complicated.


If you want to have a try at implementing this rouself you have to start
from./Modules/xml_io_base.f90, subroutine read_rho_xml (line 668 in the
current development version), in the subroutine you'll find a line
 IF ( nr1 /= nr(1) .OR. nr2 /= nr(2) .OR. nr3 /= nr(3) ) &
CALL errore( 'read_rho_xml', 'dimensions do not match', 1 )

You should change the code in order to have it read even in the case where
the dimensions do not match, as long as nr(1)>nr1, ..., but read in a
temporary buffer, take it to G space (with the old FFT grid, this is the
hard part), pad it with zeros to the new grid size and take back to real
space with the fine grid.

Not impossible, but does require some effort and some testing.

Or you could write an external tool that interpolates the charge density,
honestly I do not know what is more sensible.

hth


On 29 September 2016 at 12:48, Muhich Christopher  wrote:

> Hi everyone,
>
>
>
> I want to run a calculation at a low fft grid spacing and then use the
> resulting wavefunction to start a second calculation at a higher fft
> spacing. Is there any way to do this?
>
>
>
> I’ve tried reading in the old charge density but this obviously doesn’t
> work because the fft grids don’t match.
>
>
>
> I’ve tried reading in the old wavefunction as the starting wavefucntion,
> but this just collapse because atomic charge density is used as a starting
> point.
>
>
>
> Thanks
>
> Chris
>
>
>
> Christopher Muhich, PhD
>
> ETH Zurich
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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[Pw_forum] second call: A problem in calculating x phonons

[Abdullah N. Albarakati]

Dear experts,

I want to calculate x photons as described below:

first run scf calculation, then a nscf calculation, then a ph.x run for a while 
and then stopped.

the output is below:

 %%
 Error in routine set_irr_sym_new (5722):
 wrong representation
 %%

 stopping ...

what should I do?

thank you in advance,

Abdullah



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Re: [Pw_forum] second call: A problem in calculating x phonons

[Mamindla Ramesh]

Hi,
please do not calculate nscf and after scf calculation do ph.x

On Fri, Sep 30, 2016 at 6:39 AM, Abdullah N. Albarakati <
anbarak...@uqu.edu.sa> wrote:

> Dear experts,
>
> I want to calculate x photons as described below:
>
> first run scf calculation, then a nscf calculation, then a ph.x run for a
> while and then stopped.
>
> the output is below:
>
>  %%%
> %%%
>  Error in routine set_irr_sym_new (5722):
>  wrong representation
>  %%%
> %%%
>
>  stopping ...
>
> what should I do?
>
> thank you in advance,
>
> Abdullah
>
> --
>
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> recipient should check this email and any attachments for the presence of
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-- 
M. Ramesh
Research Scholar
Department of Physics
IIT Hyderabad
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