Re: [Pw_forum] Phonon Convergence

[Subhodip Chatterjee]

One more information,
I have used 1.0d-10 SCF convergence threshold.


Should I decrease alpha_mix? I guess increasing tr2_ph is quite a bad idea,
though I have done that by setting it to 1.0d-10.

Best regards
Subhodip

On Wed, Jul 27, 2016 at 3:21 AM, Subhodip Chatterjee 
wrote:

> Dear all,
>
> I'm trying to perform a phonon dispersion calculation with the input
> parameters
> tr2_ph = 1.0d-10
> alpha_mix = 0.3
> nq1 = 4
> nq2 = 4
> nq3 = 4
>
> The SCF calculation was done with
> KPOINTS (automatic)
> 8 8 8 0 0 0
>
> Now the problem is, while at some q-points convergence is achieved within
> 10 steps, in other it is not converged even after 100 steps, and as a
> result the job gets terminated. What could be the reason?
>
> Best regards
> Subhodip
>
> --
> *Subhodip Chatterjee*
>
> *Junior Research Fellow*
>
> *Department of Chemistry*
> *University of Calcutta*
> *Kolkata, India*
>



-- 
*Subhodip Chatterjee*

*Junior Research Fellow*

*Department of Chemistry*
*University of Calcutta*
*Kolkata, India*
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[Pw_forum] Phonon Convergence

[Subhodip Chatterjee]

Dear all,

I'm trying to perform a phonon dispersion calculation with the input
parameters
tr2_ph = 1.0d-10
alpha_mix = 0.3
nq1 = 4
nq2 = 4
nq3 = 4

The SCF calculation was done with
KPOINTS (automatic)
8 8 8 0 0 0

Now the problem is, while at some q-points convergence is achieved within
10 steps, in other it is not converged even after 100 steps, and as a
result the job gets terminated. What could be the reason?

Best regards
Subhodip

-- 
*Subhodip Chatterjee*

*Junior Research Fellow*

*Department of Chemistry*
*University of Calcutta*
*Kolkata, India*
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Re: [Pw_forum] optB86b-vdW pseudopotential

[plgong]

you should use "input_dft="vdw-df-ob86".
(see QE/Modules/funct.f90)

在2016-07-27 03:54:41,plgong写道：
> Hi all,
> 
> I want to make calculations using optB86b-vdW functional. If I
> understand correctly, I just need to specify 'vdw-DF' in input_DFT and
> use a pseudopotentials generated with the optB86b functional?
> 
> If so, is there an available database for optB86b pseudopotentials? I
> wasn't able to find one.
> Otherwise, could you suggest me any good references explaining the
> basics of pseudopotentials and pseudopotential generation?
> 
> Thank you very much
> 
> 
> Matthieu Fortin-Deschênes
> Polytechnique Montréal
> 
> 
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Re: [Pw_forum] highest occupied state

[plgong]

you should see how to calculate the workfunction where you can get the vacuum 
level through potential distribution along some direction.

在2016-07-26 23:45:34，plgongplg...@theory.issp.ac.cn写道：

Dear users,
I would like to calculate the highest occupied state energy of a nano-structure 
with respect to the vacuum level.


I took vacuum about 20A, if I increase the vacuum the total energy and gap do 
not change but the highest occupied and the lowest occupied states will be 
shifted up with a same amount.
I can't understand the meaning of this energy shift,
how can I calculate these energy respect to the vacuum level?



I really appreciate your help in advance.


WBR
-NN
Teran uni




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Re: [Pw_forum] GPU and gamma only routines

[Rolly Ng]

Hi,

 

I have test scf on GPU and it runs okay except that nspin=2 failed. If your 
model is non-magnetic, I believe it works.

 

Regards,

Rolly

 

From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf 
Of Giuseppe Romano
Sent: 2016年7月27日 9:20
To: PWSCF Forum
Subject: [Pw_forum] GPU and gamma only routines

 

Dear All,

 

are the only-gamma routines (e.g. for scf) supported by the GPU version of pw?

 

thanks,

 

Giuseppe

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[Pw_forum] GPU and gamma only routines

[Giuseppe Romano]

Dear All,

are the only-gamma routines (e.g. for scf) supported by the GPU version of
pw?

thanks,

Giuseppe
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Re: [Pw_forum] (no subject)

[Vo, Trinh (398K)]

Dear Dr. Paulatto,

Thank you very much for the information.

I am interested in using this code and would like to download it.  However, it 
asked for logging in. Does it require to register for an account to download 
the code?  I could not register because the link  “Register New Account”  did 
not work for me.  Only  the link “Log In”  worked, but I do not have user name 
or password to log in.

Thank you,

Trinh  Vo
PhD.
JPL/CalTech

From: mailto:pw_forum-boun...@pwscf.org>> on behalf 
of Lorenzo Paulatto 
mailto:lorenzo.paula...@impmc.upmc.fr>>
Reply-To: PWSCF Forum mailto:pw_forum@pwscf.org>>
Date: Monday, July 25, 2016 at 12:25 PM
To: PWSCF Forum mailto:pw_forum@pwscf.org>>
Subject: [Pw_forum] (no subject)


Dear Quantum-ESPRESSO users,

I'm very proud to announce the first public release of a new code in the 
Quantum-ESPRESSO family. The D3Q code can compute the third derivative of the 
total energy with respect to three generic phonons. The code is much more 
efficient than any finite differences code, using the 2n+1 theorem on top of 
density functional perturbation theory (DFPT). The current release can treat:

  *   insulators, semiconductors and metals

  *   LDA and GGA functionals

  *   k-points

  *   norm conserving pseudopotentials


The third derivatives aren't of much use by themselves, that's why we bundle 
the D3Q code with the thermal2suite of codes to compute intrinsic phonon-phonon 
interactions and solve the Boltzmann transport equation. This suite of codes 
can compute:

  *   phonon lifetime and linewidth from ph-ph interaction

  *   phonon self-energy from the Bubble (thid order) diagram

  *   final state decomposition of phonon decay process, over energy and 
q-points

  *   phonon spectral function

  *   thermal conductivity in the single mode approximation (SMA) of the 
linearized Boltzmann Transport Equation (BTE)

  *   thermal conductivity with exact solution of the BTE. This solution is 
computed using a variational form, minimized via a preconditioned conjugate 
gradient algorithm: guaranteed to converge, usually in less than 10 iterations

  *   inclusion of isotopic disorder and mass substitution defects

  *   effect of grain size and finite transverse dimension (e.g. nanotubes) 
using the Casimir formalism

  *   simultaneous calculation of many temperatures/smearings

  *   in addition to using our force constants from DFPT, we support importing 
3-body force constants computed via finite differences with the thirdorder.py 
code (experimental!)

  *   parallel computing implemented with MPI (with great scalability up to 
thousand of CPUs) and OpenMP (optimal for memory reduction)

You can download the code (to be compiled together with QE 5.4.0) including 
extensive examples, tutorials and manuals from the project website on the 
qe-forge: http://www.qe-forge.org/gf/project/d3q/

We have also set up a specific mailing list for users help requests, available 
at: http://www.qe-forge.org/mailman/listinfo/d3q-users

The main code authors for the D3Q and thermal2 codes are Lorenzo Paulatto, 
Michele Lazzeri, Giorgia Fugallo, Andrea Cepellotti, Tobias Wassmann, Francesco 
Mauri. Contributions, in the form of code, testing or insight, have also come 
from Nicola Marzari, Ion Errea, Raffaello Bianco, Maksim Markov, Nathalie Vast, 
Davide Campi, Guilherme Ribeiro. The original d3.x code, on which the current 
one is based, was also written by Stefano de Gironcoli.

--
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] SUPERCELL ERROR: NTYPE TOO LARGE, INCREASE NSX

[tyler Salners]

Hello all,
As the title states I'm having trouble with an error with the routine 
"system_checkin (11)".
I'm trying to run a calculation with 96 atoms in a supercell, 8 of which need 
to be separate osmium's (I need to run a spin polarized calculation with 
different magnetic configurations, and therefore must have 8 separate osmium's, 
which will configured with starting_magnetization). This means I have ntyp = 11 
in my input file. 
When I try to run the calculation I get the error :
Error in routine system_checkin (11)ntyp too large, increase NSX
I have looked on the forum for similar errors, and read through the 
input_parameters module, but have not had any luck in finding this NSX 
parameter.
Any way you guys could help me out?
Thanks Much!
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[Pw_forum] optB86b-vdW pseudopotential

[Matthieu Fortin-Deschênes]

Hi all,

I want to make calculations using optB86b-vdW functional. If I
understand correctly, I just need to specify 'vdw-DF' in input_DFT and
use a pseudopotentials generated with the optB86b functional?

If so, is there an available database for optB86b pseudopotentials? I
wasn't able to find one.
Otherwise, could you suggest me any good references explaining the
basics of pseudopotentials and pseudopotential generation?

Thank you very much


Matthieu Fortin-Deschênes
Polytechnique Montréal


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Re: [Pw_forum] question about FFT standard set by Quantum Espresso

[stefano de gironcoli]

the density has the dimensions of a density, both is real and reciprocal 
space.


rho(G) = 1/\Omega \int rho(r) exp(-iGr) d3r

rho(r) = sum_G rho(G) exp(+iGr)

\Omega being the unit cell volume.

stefano

On 26/07/2016 18:54, Yu,Yue wrote:


Dear all,

I encountered a problem when trying add a extra term rho_extra(G) into 
hartree energy calculation (which is done by subroutine v_h in 
PW/src/v_of_rho.f90). Here rho(G) means density of charge in G space, 
which is generated from rho(r) by doing FFT.


Thus, I need to transfer my known rho_extra(r) (extra charge 
distribution needed) to corresponding rho(G) by doing FFT with hand, 
the problem is, I have no idea with the standard of FFT set by Quantum 
Espresso.


It is important to find how to properly get the rho(G) from rho(r) in 
the same way as QE do.


For example, how does  Quantum Espresso set the normalization factor 
for FFT in a supercelll with  volume=V? (It could be put into rho (G) 
as 1/V,  or into rho(r) as 1/V, or into both rho(g) and rho(r) as 
1/sqrt(V)).


I will appreciate if you can offer any help.

Thanks a lot !

Best,

Yue Yu



Yue Yu

Ph. D student

Department of Physics, University of Florida



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[Pw_forum] question about FFT standard set by Quantum Espresso

[Yu,Yue]

Dear all,

I encountered a problem when trying add a extra term rho_extra(G) into hartree 
energy calculation (which is done by subroutine v_h in PW/src/v_of_rho.f90). 
Here rho(G) means density of charge in G space, which is generated from rho(r) 
by doing FFT.

Thus, I need to transfer my known rho_extra(r) (extra charge distribution 
needed) to corresponding rho(G) by doing FFT with hand, the problem is, I have 
no idea with the standard of FFT set by Quantum Espresso.
It is important to find how to properly get the rho(G) from rho(r) in the same 
way as QE do.

For example, how does  Quantum Espresso set the normalization factor for FFT in 
a supercelll with  volume=V? (It could be put into rho (G) as 1/V,  or into 
rho(r) as 1/V, or into both rho(g) and rho(r) as 1/sqrt(V)).

I will appreciate if you can offer any help.

Thanks a lot !

Best,
Yue Yu



Yue Yu
Ph. D student
Department of Physics, University of Florida


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[Pw_forum] highest occupied state

[ZARA NBSH]

Dear users,
I would like to calculate the highest occupied state energy of a
nano-structure with respect to the vacuum level.

I took vacuum about 20A, if I increase the vacuum the total energy and gap
do not change but the highest occupied and the lowest occupied states will
be shifted up with a same amount.
I can't understand the meaning of this energy shift,
how can I calculate these energy respect to the vacuum level?

I really appreciate your help in advance.

WBR
-NN
Teran uni
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Re: [Pw_forum] Unable to separate respective spin eigenvalues?

[Giovanni Cantele]

from PP/src/bands.f90 :

  IF (spin_component/=1.and.nspin/=2) &
 CALL errore('punch_bands','incorrect spin_component',1)


So, you’ll never get a spin-up and spin-down band structure unless you specify 
in your input
spin and strarting_magnetization variables.

Giovanni

PS see also pw.x input description:

In the spin-orbit case starting with zero
starting_magnetization on all atoms imposes time reversal
symmetry. The magnetization is never calculated and
kept zero (the internal variable domag is .FALSE.).



> On 25 Jul 2016, at 21:54, Henry J Seeley  wrote:
> 
> Please, any insight would be much appreciated.
> 
> Thank you,
> Hank Seeley
> 
> On 2016/07/22 14:13, Henry J Seeley wrote:
>> Hello QuantumEspresso community,
>> 
>> I finished performing some spin-orbit calculations on Lead Sulfide,
>> and I'm now attempting to separate out the electron bands with respect
>> to their spins (up/down). Using 'bands.x' with the 'spin_component'
>> option, I hoped to receive spin up or down eigenvalues. I'm having
>> some trouble however; when I try this option on 'spin_component=1', I
>> receive all my bands back (no spin separation), and when I use
>> 'spin_component=2' I get the following error:
>> 
>> "
>> Error in routine punch_bands (1):
>> incorrect spin_component
>> "
>> 
>> Perhaps this is related to my XC functional or pseudopotential?
>> Here are the relevant parts of my SCF input file:
>> 
>> 
>> "
>> &CONTROL
>>  ...
>>  wf_collect = .true. ,
>>  verbosity = 'high' ,
>> /
>> 
>> &SYSTEM
>> ...
>>  noncolin = .true. ,
>>  lspinorb = .true. ,
>> /
>> 
>> ATOMIC_SPECIES
>>  Pb 207.20d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
>>  S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF
>> "
>> 
>> 
>> Thank you very much for your time,
>> Hank Seeley
>> Chemistry Department, University of Oregon
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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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