Re: [Pw_forum] monoclinic system number of atom generated is incorrect

[Lori 91]

Dear Paolo i wish know how to define the lattice vector to put in 
CELL_PARAMETERS I wish to know how to calculate v1 v2 and v3 because I have 
read tha pwscf input documentation but I don't understand how to define them 
Thanks a lot 
Lorenzo 

Inviato da iPhone

> Il giorno 11 giu 2016, alle ore 08:44, Paolo Giannozzi 
>  ha scritto:
> 
>> On Wed, Jun 8, 2016 at 9:08 PM, Lorenzo Donà  
>> wrote:
>> 
>> where or how can i find the Bravais lattice vectors for a system??
> 
> what do you mean? they aren't uniquely defined. The specific choice
> done by QE is described in the input documentation and reprinted on
> output.
> 
> -- 
> 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] monoclinic system number of atom generated is incorrect

[Lori 91]

Dear Paolo 
Just another thing for example how to define it for a monoclinic structure 
Thanks really a lot
Dearly
Lorenzo 

Inviato da iPhone

> Il giorno 11 giu 2016, alle ore 09:39, Lori 91  ha 
> scritto:
> 
> Dear Paolo i wish know how to define the lattice vector to put in 
> CELL_PARAMETERS I wish to know how to calculate v1 v2 and v3 because I have 
> read tha pwscf input documentation but I don't understand how to define them 
> Thanks a lot 
> Lorenzo 
> 
> Inviato da iPhone
> 
>>> Il giorno 11 giu 2016, alle ore 08:44, Paolo Giannozzi 
>>>  ha scritto:
>>> 
>>> On Wed, Jun 8, 2016 at 9:08 PM, Lorenzo Donà  
>>> wrote:
>>> 
>>> where or how can i find the Bravais lattice vectors for a system??
>> 
>> what do you mean? they aren't uniquely defined. The specific choice
>> done by QE is described in the input documentation and reprinted on
>> output.
>> 
>> -- 
>> 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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> 
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Re: [Pw_forum] Spin orbit coupling

[Giuseppe Mattioli]

Dear user
First of all sign your posts with name and scientific affiliation, please.

When you start using a new code you should read the documentation  
before computing.

Apart from the general documentation, there are several examples  
embedded in the QE distribution. Look into

your-path-to-QE/PW/examples/README

and you will find

example07:
 This example shows how to use pw.x to calculate the total energy
 and the band structure of fcc-Pt with a fully relativistic US-PP
 which includes spin-orbit effects.

Then look into the example directory

your-path-to-QE/PW/examples/example07/README

REFERENCES:

A. Dal Corso and A. Mosca Conte,
Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt,
Phys. Rev. B 71, 115106 (2005)

A. Dal Corso,
Projector augmented-wave method with spin-orbit coupling: applications to
simple solids and zincblende-type semiconductors,
Phys. Rev. B 86, 085135 (2012)

A. Dal Corso,
Projector augmented-wave method: application to relativistic
spin-density functional theory,
Phys. Rev. B 82, 075116 (2010).

Pseudopotentials with spin-orbit and other tests:
A. Dal Corso,
Pseudopotentials periodic table: from H to Pu,
Comp. Material Science 95, 337 (2014).

and you will find the references to this kind of calculation

If you want to know the meaning of the variables in the input files,  
then look here

your-path-to-QE/Doc/INPUT_PW.txt

HTH

Giuseppe

Quoting tanmay chaki :

> I am new in quantum espresso.pls help me how to calculate scf with  spin
> orbit coupling


-- 

- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à 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: 
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012


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Re: [Pw_forum] need technical reason -why nscf is not running in gamma point? (Giovanni Cantele)

[Raj kamal]

dear experts
> please give me any technical reason for this problem .i was trying to
calculate dos for C60 fullerene but nscf is not running in gamma point and
its running in 1 1 1 k point.

%%
 from tetrahedra : error # 1
 cannot remap grid on k-point list
 %%

 stopping ...

 %%
 from tetrahedra : error # 1
 cannot remap grid on k-point list


-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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Re: [Pw_forum] DOS not creating but PDOS for C60 fullerene (Paolo Giannozzi)

[Raj kamal]

dear paolo Giannozzi
please try my inputor u have tried once please do it.
-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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[Pw_forum] PAW pseudopotentials

[Mohssine El Bachra]

Dear QE users,

I have not found in the site quantum-espresso.org
 the
pseudopotentials (PAW) for the atom of Barium and Zirconium.
I want a pseudopotential that has these characteristics:

Pseudopotential type: PAW
Method: Projector Augmented-Wave (Kresse-Joubert paper)
Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
Nonlinear core correction
scalar relativistic


thank you in advance,

--
Mohssine EL BACHRA.
PhD student in the Faculty of Science Rabat Morocco.
Laboratory of Magnetism and Physics of High Energy (LMPHE)





ᐧ
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Re: [Pw_forum] PAW pseudopotentials

[Ifeanyi John ONUORAH]

follow this link

http://www.quantum-espresso.org/pseudopotentials/pslibrary/

2016-06-11 19:28 GMT+02:00 Mohssine El Bachra :

> Dear QE users,
>
> I have not found in the site quantum-espresso.org
>  the
> pseudopotentials (PAW) for the atom of Barium and Zirconium.
> I want a pseudopotential that has these characteristics:
>
> Pseudopotential type: PAW
> Method: Projector Augmented-Wave (Kresse-Joubert paper)
> Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
> Nonlinear core correction
> scalar relativistic
>
>
> thank you in advance,
>
>
> --
> Mohssine EL BACHRA.
> PhD student in the Faculty of Science Rabat Morocco.
> Laboratory of Magnetism and Physics of High Energy (LMPHE)
>
>
>
>
>
> ᐧ
>
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>
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[Pw_forum] Ab-initio MD calculations wont stop after reaching nstep

[Hooman Yaghoobnejad Asl]

Greetings,

I've started an AIMD calculation (e.g. using pw.x and not cp.x) and set the
total number of steps to 2000 in the $control Namelist. However the
calculation wont stop after reaching the nstep limit. Can anyone please
provide a reason for that? any help is greatly appreciated. a copy of the
input and the summary of steps are attached. I'm using PWSCF v.5.2.0.

P.S. I had to restart the run three times to continue from the interrupted
previous runs.
-- 

*Hooman Yaghoobnejad*

*Ph.D. Department of Chemistry*

*Missouri University of Science and Technology*

*Rolla, MO 65401*
*USA*

 Entering Dynamics:iteration = 1
   time  =   0.0010 pico-seconds
--

 Entering Dynamics:iteration = 2
   time  =   0.0019 pico-seconds
--

 Entering Dynamics:iteration = 3
   time  =   0.0029 pico-seconds
--

 Entering Dynamics:iteration = 4
   time  =   0.0039 pico-seconds
--

 Entering Dynamics:iteration = 5
   time  =   0.0048 pico-seconds
--

 Entering Dynamics:iteration = 6
   time  =   0.0058 pico-seconds
--

 Entering Dynamics:iteration = 7
   time  =   0.0068 pico-seconds
--

 Entering Dynamics:iteration = 8
   time  =   0.0077 pico-seconds
--

 Entering Dynamics:iteration = 9
   time  =   0.0087 pico-seconds
--

 Entering Dynamics:iteration =10
   time  =   0.0097 pico-seconds
--

.
.
.
.
.
.
.
.
.
.
.
.

 Entering Dynamics:iteration =  1985
   time  =   1.9206 pico-seconds
--

 Entering Dynamics:iteration =  1986
   time  =   1.9216 pico-seconds
--

 Entering Dynamics:iteration =  1987
   time  =   1.9225 pico-seconds
--

 Entering Dynamics:iteration =  1988
   time  =   1.9235 pico-seconds
--

 Entering Dynamics:iteration =  1989
   time  =   1.9245 pico-seconds
--

 Entering Dynamics:iteration =  1990
   time  =   1.9254 pico-seconds
--

 Entering Dynamics:iteration =  1991
   time  =   1.9264 pico-seconds
--

 Entering Dynamics:iteration =  1992
   time  =   1.9274 pico-seconds
--

 Entering Dynamics:iteration =  1993
   time  =   1.9283 pico-seconds
--

 Entering Dynamics:iteration =  1994
   time  =   1.9293 pico-seconds
--

 Entering Dynamics:iteration =  1995
   time  =   1.9303 pico-seconds
--

 Entering Dynamics:iteration =  1996
   time  =   1.9312 pico-seconds
--

 Entering Dynamics:iteration =  1997
   time  =   1.9322 pico-seconds
--

 Entering Dynamics:iteration =  1998
   time  =   1.9332 pico-seconds
--

 Entering Dynamics:iteration =  1999
   time  =   1.9341 pico-seconds
--

 Entering Dynamics:iteration =  2000
   time  =   1.9351 pico-seconds
--

 Entering Dynamics:iteration =  2001
   time  =   1.9361 pico-seconds
--

 Entering Dynamics:iteration =  2002
   time  =   1.9370 pico-seconds
--

 Entering Dynamics:iteration =  2003
   time  =   1.9380 pico-seconds
--

 Entering Dynamics:iteration =  2004
   time  =   1.9390 pico-seconds
--

 Entering Dynamics:iteration =  2005
   time  =   1.9399 pico-seconds
--

 Entering Dynamics:iteration =  2006
   time  =   1.9409 pico-seconds
--

 Entering Dynamics:iteration =  2007
   time  =   1.9419 pico-seconds
--

 Entering Dynamics:iteration =  2008
   time  =   1.9428 pico-seconds
--

 Entering Dynamics:iteration =  2009
   time  =   1.9438 pico-seconds
--

 Entering Dynamics:iteration =  2010
   time  =   1.9448 pico-seconds
--

 Entering Dynamics:iteration =  2011
   time  =   1.9458 pico-seconds
--

 Entering Dynamics:iteration =  2012
   time  =   1.9467 pico-seconds
--

 Entering Dynamics:iteration =  2013
   time  =   1.9477 pico-seconds
--

 Entering Dynamics:iteration =  2014
   time  =   

[Pw_forum] Problem in SCF convergence with larger unit cells

[reza vatan]

Dear all,

I'm trying to optimize the atomic structure of GaP using QE. When I use a
unit cell only containing two atoms, I have no problem in SCF convergence
and the structure get optimized in the first step. But when I make my unit
cell bigger (let's say a unit cell with 64 atoms) just by repeating my
smaller optimized unit cell in real space and run relax calculation, the
SCF calculation never get converged. Does anyone know where the problem is?

Following is my input:


&CONTROL
  calculation = "relax",
  dt  = 30.D0,
  prefix = 'gap',
  pseudo_dir = './',
  outdir='./',
/
 &system
ibrav= 6, celldm(1) =20.52, celldm(3) =1, nat=  64, ntyp= 2,
ecutwfc = 12.0,
  degauss = 0.05D0,
  occupations = "fixed",
  smearing= "methfessel-paxton",
 /
 &ELECTRONS
  conv_thr= 1.D-7,
  mixing_beta = 0.3D0,
  electron_maxstep= 200,
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
 /
ATOMIC_SPECIES
Ga  69.72  Ga.blyp-d-hgh.UPF
P  30.97  P.blyp-hgh.UPF
ATOMIC_POSITIONS (angstrom)
Ga  2.714678  2.714678  0.00
Ga  0.00  0.00  0.00
Ga  2.714678  0.00  2.714678
Ga  0.00  2.714678  2.714678
P  4.072017  4.072017  1.357339
P  1.357339  1.357339  1.357339
P  4.072017  1.357339  4.072017
P  1.357339  4.072017  4.072017
Ga  2.714678  2.714678  5.429356
Ga  0.00  0.00  5.429356
Ga  2.714678  0.00  8.144034
Ga  0.00  2.714678  8.144034
P  4.072017  4.072017  6.786695
P  1.357339  1.357339  6.786695
P  4.072017  1.357339  9.501373
P  1.357339  4.072017  9.501373
Ga  2.714678  8.144034  0.00
Ga  0.00  5.429356  0.00
Ga  2.714678  5.429356  2.714678
Ga  0.00  8.144034  2.714678
P  4.072017  9.501373  1.357339
P  1.357339  6.786695  1.357339
P  4.072017  6.786695  4.072017
P  1.357339  9.501373  4.072017
Ga  2.714678  8.144034  5.429356
Ga  0.00  5.429356  5.429356
Ga  2.714678  5.429356  8.144034
Ga  0.00  8.144034  8.144034
P  4.072017  9.501373  6.786695
P  1.357339  6.786695  6.786695
P  4.072017  6.786695  9.501373
P  1.357339  9.501373  9.501373
Ga  8.144034  2.714678  0.00
Ga  5.429356  0.00  0.00
Ga  8.144034  0.00  2.714678
Ga  5.429356  2.714678  2.714678
P  9.501373  4.072017  1.357339
P  6.786695  1.357339  1.357339
P  9.501373  1.357339  4.072017
P  6.786695  4.072017  4.072017
Ga  8.144034  2.714678  5.429356
Ga  5.429356  0.00  5.429356
Ga  8.144034  0.00  8.144034
Ga  5.429356  2.714678  8.144034
P  9.501373  4.072017  6.786695
P  6.786695  1.357339  6.786695
P  9.501373  1.357339  9.501373
P  6.786695  4.072017  9.501373
Ga  8.144034  8.144034  0.00
Ga  5.429356  5.429356  0.00
Ga  8.144034  5.429356  2.714678
Ga  5.429356  8.144034  2.714678
P  9.501373  9.501373  1.357339
P  6.786695  6.786695  1.357339
P  9.501373  6.786695  4.072017
P  6.786695  9.501373  4.072017
Ga  8.144034  8.144034  5.429356

Re: [Pw_forum] Problem in SCF convergence with larger unit cells

[Giuseppe Mattioli]

Dear Reza Vatan

> ecutwfc = 12.0,

> Ga  69.72  Ga.blyp-d-hgh.UPF
> P  30.97  P.blyp-hgh.UPF

It is very strange that you converge at all with a so minimal cutoff  
and so hard hgh norm-conserving pseudopotentials. I would bet that  
ecutwfc = 100.0 is barely sufficient for Ga with semicore d shell in  
valence. I suggest that you raise ecutwfc and find convergence for GaP  
in the 2 atoms cell.
HTH
Giuseppe

Quoting reza vatan :

> Dear all,
>
> I'm trying to optimize the atomic structure of GaP using QE. When I use a
> unit cell only containing two atoms, I have no problem in SCF convergence
> and the structure get optimized in the first step. But when I make my unit
> cell bigger (let's say a unit cell with 64 atoms) just by repeating my
> smaller optimized unit cell in real space and run relax calculation, the
> SCF calculation never get converged. Does anyone know where the problem is?
>
> Following is my input:
>
> 
> &CONTROL
>   calculation = "relax",
>   dt  = 30.D0,
>   prefix = 'gap',
>   pseudo_dir = './',
>   outdir='./',
> /
>  &system
> ibrav= 6, celldm(1) =20.52, celldm(3) =1, nat=  64, ntyp= 2,
> ecutwfc = 12.0,
>   degauss = 0.05D0,
>   occupations = "fixed",
>   smearing= "methfessel-paxton",
>  /
>  &ELECTRONS
>   conv_thr= 1.D-7,
>   mixing_beta = 0.3D0,
>   electron_maxstep= 200,
> /
> &IONS
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
>  /
> ATOMIC_SPECIES
> Ga  69.72  Ga.blyp-d-hgh.UPF
> P  30.97  P.blyp-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> Ga  2.714678  2.714678  0.00
> Ga  0.00  0.00  0.00
> Ga  2.714678  0.00  2.714678
> Ga  0.00  2.714678  2.714678
> P  4.072017  4.072017  1.357339
> P  1.357339  1.357339  1.357339
> P  4.072017  1.357339  4.072017
> P  1.357339  4.072017  4.072017
> Ga  2.714678  2.714678  5.429356
> Ga  0.00  0.00  5.429356
> Ga  2.714678  0.00  8.144034
> Ga  0.00  2.714678  8.144034
> P  4.072017  4.072017  6.786695
> P  1.357339  1.357339  6.786695
> P  4.072017  1.357339  9.501373
> P  1.357339  4.072017  9.501373
> Ga  2.714678  8.144034  0.00
> Ga  0.00  5.429356  0.00
> Ga  2.714678  5.429356  2.714678
> Ga  0.00  8.144034  2.714678
> P  4.072017  9.501373  1.357339
> P  1.357339  6.786695  1.357339
> P  4.072017  6.786695  4.072017
> P  1.357339  9.501373  4.072017
> Ga  2.714678  8.144034  5.429356
> Ga  0.00  5.429356  5.429356
> Ga  2.714678  5.429356  8.144034
> Ga  0.00  8.144034  8.144034
> P  4.072017  9.501373  6.786695
> P  1.357339  6.786695  6.786695
> P  4.072017  6.786695  9.501373
> P  1.357339  9.501373  9.501373
> Ga  8.144034  2.714678  0.00
> Ga  5.429356  0.00  0.00
> Ga  8.144034  0.00  2.714678
> Ga  5.429356  2.714678  2.714678
> P  9.501373  4.072017  1.357339
> P  6.786695  1.357339  1.357339
> P  9.501373  1.357339  4.072017
> P  6.786695  4.072017  4.072017
> Ga  8.144034  2.714678  5.429356
> Ga  5.429356  0.00  5.429356
> Ga  8.144034  0.00  8.144034
> Ga  5.429356  2.714678  8.144034
> P  9.501373  4.072017  6.786695
> P  6.786695  1.357339  6.786695
> P  9.501373  1.357339  9.501373
> P  6.786695  4.072017  9.501373
> Ga

Re: [Pw_forum] Problem in SCF convergence with larger unit cells

[reza vatan]

Dear Giuseppe,

I had tried the calculations with higher ecutwfc before and as you said it
perfectly worked. But the problem is that the calculations take much
longer. Is there any way to keep the ecutwfc as small as possible and use
different pseudopotentials and still get convergence? Please advise.

Many thanks in advance.

Regards,
Reza

On Sat, Jun 11, 2016 at 2:21 PM, Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:

>
> Dear Reza Vatan
>
> > ecutwfc = 12.0,
>
> > Ga  69.72  Ga.blyp-d-hgh.UPF
> > P  30.97  P.blyp-hgh.UPF
>
> It is very strange that you converge at all with a so minimal cutoff
> and so hard hgh norm-conserving pseudopotentials. I would bet that
> ecutwfc = 100.0 is barely sufficient for Ga with semicore d shell in
> valence. I suggest that you raise ecutwfc and find convergence for GaP
> in the 2 atoms cell.
> HTH
> Giuseppe
>
> Quoting reza vatan :
>
> > Dear all,
> >
> > I'm trying to optimize the atomic structure of GaP using QE. When I use a
> > unit cell only containing two atoms, I have no problem in SCF convergence
> > and the structure get optimized in the first step. But when I make my
> unit
> > cell bigger (let's say a unit cell with 64 atoms) just by repeating my
> > smaller optimized unit cell in real space and run relax calculation, the
> > SCF calculation never get converged. Does anyone know where the problem
> is?
> >
> > Following is my input:
> >
> > 
> > &CONTROL
> >   calculation = "relax",
> >   dt  = 30.D0,
> >   prefix = 'gap',
> >   pseudo_dir = './',
> >   outdir='./',
> > /
> >  &system
> > ibrav= 6, celldm(1) =20.52, celldm(3) =1, nat=  64, ntyp= 2,
> > ecutwfc = 12.0,
> >   degauss = 0.05D0,
> >   occupations = "fixed",
> >   smearing= "methfessel-paxton",
> >  /
> >  &ELECTRONS
> >   conv_thr= 1.D-7,
> >   mixing_beta = 0.3D0,
> >   electron_maxstep= 200,
> > /
> > &IONS
> >   pot_extrapolation = "second_order",
> >   wfc_extrapolation = "second_order",
> >  /
> > ATOMIC_SPECIES
> > Ga  69.72  Ga.blyp-d-hgh.UPF
> > P  30.97  P.blyp-hgh.UPF
> > ATOMIC_POSITIONS (angstrom)
> > Ga  2.714678  2.714678  0.00
> > Ga  0.00  0.00  0.00
> > Ga  2.714678  0.00  2.714678
> > Ga  0.00  2.714678  2.714678
> > P  4.072017  4.072017  1.357339
> > P  1.357339  1.357339  1.357339
> > P  4.072017  1.357339  4.072017
> > P  1.357339  4.072017  4.072017
> > Ga  2.714678  2.714678  5.429356
> > Ga  0.00  0.00  5.429356
> > Ga  2.714678  0.00  8.144034
> > Ga  0.00  2.714678  8.144034
> > P  4.072017  4.072017  6.786695
> > P  1.357339  1.357339  6.786695
> > P  4.072017  1.357339  9.501373
> > P  1.357339  4.072017  9.501373
> > Ga  2.714678  8.144034  0.00
> > Ga  0.00  5.429356  0.00
> > Ga  2.714678  5.429356  2.714678
> > Ga  0.00  8.144034  2.714678
> > P  4.072017  9.501373  1.357339
> > P  1.357339  6.786695  1.357339
> > P  4.072017  6.786695  4.072017
> > P  1.357339  9.501373  4.072017
> > Ga  2.714678  8.144034  5.429356
> > Ga  0.00  5.429356  5.429356
> > Ga  2.714678  5.429356  8.144034
> > Ga  0.00  8.144034  8.144034
> > P  4.072017  9.501373  6.786695
> > P  1.357339  6.786695  6.786695
> > P  4.072017  6.786695  9.501373
> > P  1.357339  9.501373  9.501373
> > Ga  8.144034  2.714678  0.00
> > Ga  5.429356  0.00  0.00
> > Ga  8.144034  0.00  2.714678
> > Ga  5.429356  2.714678  2.714678
> > P  9.501373  4.072017  1.357339
> > P  6.786695  1.357339  1.357339
> > P  9.501373  1.357339  4.072017
> > P  6.7866

[Pw_forum] Question on Estimated SCF Accuracy

[Jon G]

I have a rather large unit cell(160 atoms that take up the entirety of the
space - symmetry doesn't let me shrink the cell as far as I know)...

My question is: Should scf accuracy be going down with each iteration? I
don't have much experience on large systems and I'm wondering if I'm
wasting my time on this calculation(which is still ongoing). I've cherry
picked a few data points below to show you my dilemma.

IterationSCF accuracy:
10th< 10.8 Ry
20th< 14 Ry
21st< 618 Ry
50th< 644 Ry
64th< 207Ry
65th< 469 Ry
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[Pw_forum] Hybrid

[Aa Bb]

Dear all
Is it possible to use hybrid functional in QE?
Is there any sample for input file  of hybrid functional?
Thanks
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