[Pw_forum] Regarding error while running el-ph coupling with PAW potentials

2018-01-25 Thread pachineela rambabu 
Dear PW Forum,
   I am running a el-ph coupling calculation with PAW
potentials. After few q-points calculations, I am getting the following
error. Please help me out how to get rid of this error.






*%%
Error in routine d_matrix (2): D_S (l=2) for this symmetry operation is
not
orthogonal 
%%
stopping ...*

Looking forward to your positive reply.
thanks,
-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Hybrid DFT calculations in QE v 6.2 and PAW datasets

2018-01-25 Thread Luc LeBlanc 
Hello,

I have recently been attempting to perform calculations within Quantum ESPRESSO 
v 6.2 using hybrid PBE0 DFT on a couple of test systems. However, I am 
encountering the following problem. For the following test case, a diamond 
crystal structure (input can be found below), I have had the following error 
show up in the output:

"dexx is negative!  Check that exxdiv_treatment is appropriate for the system, 
or ecutfock may be too low"

Now, I realize that this error has been reported many times in previous years 
and is due to the divergence of the exact exchange operator at small values of 
q points. As I understand it, the current treatment for this diverging term 
(gygi-baldereschi) is applicable to cells that are ~cubic; but, the diamond 
crystal is cubic. Suggested workarounds to resolve the error above have been to 
change this scheme (e.g., truncate the Coulomb potential or use vcut_ws, 
increase ecutfock, shift the k-point mesh away from the gamma point, etc.). I 
have exhausted all of these possibilites, none of which have worked for the 
diamond crystal or many other crystal systems that I have tried. For instance, 
the same error occurs for the urea crystal structure, but not for a single urea 
molecule in a large vaccuum (both inputs can be found below) when performing 
SCF calculations.

Because of this, I have become suspicious of the pseudopotentials that I am 
using to perform these calculations, i.e., the PBE PAW datasets (e.g., the ones 
found on the QE website). If I instead use a PBE norm-conserving 
pseudopotential, the SCF does converge.

Are there any considerations to take into account when generating PAW datasets 
as opposed to norm-conserving pseudopotentials that would cause this issue? Or 
is there something in the QE implementation itself which would cause this 
divergence in exact exchange when PAW datasets are used?

If anyone has insight on the matter, help would be appreciated.

Thank you,
Luc LeBlanc
luc_DOT_leblanc_AT_ dal_DOT_ca
Department of Chemistry
Dalhousie University, Canada

The input file for the diamond crystal structure:


title='diamond',
prefix='diamond',
pseudo_dir='.',
/

ibrav=0,
celldm(1)=1.0,
nat= 8,
ntyp=  1,
ecutwfc=80.0,
ecutrho=800.0,
input_dft='PBE0',
exx_fraction=0.25,
/

conv_thr = 1d-8,
/

/

/
ATOMIC_SPECIES
c 12.010700 c.UPF

ATOMIC_POSITIONS crystal
c 0.1250 0.1250 0.1250
c 0.1250 0.6250 0.6250
c 0.6250 0.1250 0.6250
c 0.6250 0.6250 0.1250
c 0.8750 0.8750 0.8750
c 0.8750 0.3750 0.3750
c 0.3750 0.8750 0.3750
c 0.3750 0.3750 0.8750

K_POINTS automatic
4 4 4 1 1 1

CELL_PARAMETERS bohr
6.740086198163 0. 0.
0. 6.740086198163 0.
0. 0. 6.740086198163

The inputs for the urea crystal and single urea molecule in a large vaccuum:


title='urea',
prefix='urea',
pseudo_dir='.',
/

ibrav=0,
celldm(1)=1.0,
nat=16,
ntyp=  4,
ecutwfc=80,
ecutrho=800,
input_dft='PBE0',
exx_fraction=0.25,
/

conv_thr = 1d-8,
/

/

/
ATOMIC_SPECIES
h  1.007940 h.UPF
c 12.010700 c.UPF
n 14.006700 n.UPF
o 15.999400 o.UPF

ATOMIC_POSITIONS crystal
c 1. 0.5000 0.32747528
c 0.5000 0. 0.67252472
h 0.26121365 0.76121365 0.28250193
h 0.76121365 0.73878635 0.71749807
h 0.23878635 0.26121365 0.71749807
h 0.73878635 0.23878635 0.28250193
h 0.14516494 0.64516494 0.95967949
h 0.64516494 0.85483506 0.04032051
h 0.35483506 0.14516494 0.04032051
h 0.85483506 0.35483506 0.95967949
o 1. 0.5000 0.60019309
o 0.5000 0. 0.39980691
n 0.14704706 0.64704706 0.17768392
n 0.64704706 0.85295294 0.82231608
n 0.35295294 0.14704706 0.82231608
n 0.85295294 0.35295294 0.17768392

K_POINTS automatic
4 4 4 1 1 1

CELL_PARAMETERS bohr
 10.473277845000 0. 0.
  0.10.473277845000 0.
  0. 0. 8.826950084000




title='urea_mol',
prefix='urea_mol',
pseudo_dir='.',
/

ibrav=0,
celldm(1)=1.0,
nat= 8,
ntyp=  4,
ecutwfc=80,
ecutrho=800,
input_dft='PBE0',
exx_fraction=0.25,
/

conv_thr = 1d-8,
/

/

/
ATOMIC_SPECIES
h  1.007940 h.UPF
c 12.010700 c.UPF
n 14.006700 n.UPF
o 15.999400 o.UPF

ATOMIC_POSITIONS crystal
c 0.00462173 0.01313468 0.1026
o 0.03762823 0.07042739 0.99972194
n 0.93159137 0.00837905 0.98441030
h 0.90253872 0.96768568 0.00623664
h 0.90634733 0.05670150 0.98288178
n 0.03721573 0.94767996 0.01598762
h 0.01654374 0.90200798 0.99445500
h 0.09169167 0.95012689

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2018-01-25 Thread Paolo Giannozzi 
"uniqueb" (no underscore)

On Thu, Jan 25, 2018 at 8:17 PM, José C. Conesa 
wrote:

> Hi,
>
> This did not work. By including:
>
> 
>
> 
> ibrav=-13
> space_group=12
> unique_b=.true.
> A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
> .
>
> this error appeared:
>
>  %%%
> %%%
>  Error in routine  read_namelists (19):
>   bad line in namelist : "unique_b=.true." (error could be
> in the previous line)
>  %%%
> %%%
>
> What should be done?
> Thanks in advance,
> JC Conesa
>
> El 25/01/2018 a las 18:12, Paolo Giannozzi escribió:
>
> On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa 
> wrote:
>
>>
>>   Input ibrav not compatible with space group number
>
>
> You may need to specify "unique_b=.true."
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
>
> ___
> Pw_forum mailing 
> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766 <+34%20915%2085%2047%2066>
>
>
>
> 
>  Libre
> de virus. www.avast.com
> 
> <#m_-3104163825344271376_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2018-01-25 Thread José C. Conesa 

Hi,

Indeed, that's what works.

It is a nuisance that ibrav=-13 option is not included in the html 
manual - but is mentioned in uniqueb!


Thanks,

JC Conesa


El 25/01/2018 a las 20:26, Vahid Askarpour escribió:

Hi,

Shouldn’t this be uniqueb instead of unique_b?

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

On Jan 25, 2018, at 3:17 PM, José C. Conesa > wrote:


Hi,

This did not work. By including:




    ibrav=-13
    space_group=12
    unique_b=.true.
    A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
.

this error appeared:

 %%
 Error in routine  read_namelists (19):
  bad line in namelist : " unique_b=.true." (error could 
be in the previous line)

 %%

What should be done?
Thanks in advance,
JC Conesa

El 25/01/2018 a las 18:12, Paolo Giannozzi escribió:
On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa 
> wrote:



  Input ibrav not compatible with space group number

You may need to specify "unique_b=.true."

--
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



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

 
	Libre de virus. www.avast.com 
 



___
Pw_forum mailing list
Pw_forum@pwscf.org 
http://pwscf.org/mailman/listinfo/pw_forum




--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



---
El software de antivirus Avast ha analizado este correo electrónico en busca de 
virus.
https://www.avast.com/antivirus
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2018-01-25 Thread José C. Conesa 

Hi,

This did not work. By including:




    ibrav=-13
    space_group=12
    unique_b=.true.
    A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
.

this error appeared:

 %%
 Error in routine  read_namelists (19):
  bad line in namelist : "    unique_b=.true." (error could 
be in the previous line)

 %%

What should be done?
Thanks in advance,
JC Conesa

El 25/01/2018 a las 18:12, Paolo Giannozzi escribió:
On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa 
> wrote:



  Input ibrav not compatible with space group number

You may need to specify "unique_b=.true."

--
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



___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



---
El software de antivirus Avast ha analizado este correo electrónico en busca de 
virus.
https://www.avast.com/antivirus
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Viedo for calculating hubbard term

2018-01-25 Thread AmirHossein Firouzkhani 
Dears, 

would you please share Thursday 23: LSDA, collinear and noncollinear magnetism; 
spin-orbit coupling; DFT+U (Video) . I need this video to calculate hubbard 
term. 

Sincerely yours, 
AmirHossein 


--
This message has been scanned by KNTU Antispam System (E.F.A. Project) and is 
believed to be clean.


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-01-25 Thread Paolo Giannozzi 
Is PW/example/example12 working?

On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf  wrote:

> Dear all,
>
> I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> however the calculation fails after the first iteration of the SCF cycle
> with an i/o error and complains about the missing prefix.hub1 file, which
> is, indeed, empty; The calculation works without hubbard_U or without
> noncolin (only LSDA) but not both.
>
> Is this not implemented or does the error lie on my side?
>
> 
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> starting_magnetization(1)=1,occupations="fixed",
> nat=2,ntyp=2,tot_charge=0.00,
> lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> lspinorb=.true.
> /
>
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
>
> Any help is greatly appreciated!
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2018-01-25 Thread Paolo Giannozzi 
On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa 
wrote:

>
>   Input ibrav not compatible with space group number


You may need to specify "unique_b=.true."

-- 
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
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

2018-01-25 Thread José Carlos Conesa 
Hi,

Based on this answer I tried to run pw.x (from qe-6.2.1) with these 
lines in input:

...


     ibrav=-13
     space_group=12
     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644


I find the following error in stdout:

%%
  Error in routine input (1):
  Input ibrav not compatible with space group number
  %%

  stopping ...

Which is the problem?
Regards,
JC Conesa

El 23/09/2015 a las 13:57, Andrea Dal Corso escribió:
> In recent versions of QE
>
> ibrav=-13
>
> is allowed for b-unique base centered monoclinic.
>
> HTH,
>
> Andrea
>
> On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote:
>> Hello,
>>
>> 
>>
>> I want to work on a salt with space group monoclinic-base centered. This 
>> means ibrav=13 in th input file.
>>
>> For simple monoclinic lattices there are two distinct possibilties to choose 
>> the unique axis (ibrav=12 or -12).
>>
>> Ibrav=13 obviously chooses the c-axis to be the unique one.
>>
>> Is there a possibility to choose the b-axis to be unique?
>>
>>
>>
>> Thanks and regards
>>
>>
>>
>> Stephan
>>
>> 
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum

-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

2018-01-25 Thread Matic Poberznik 
Sorry I made a mistake;

what you are looking for so that the cell isn't displayed is

set myParam(FRAMERODF)   0.0

and not:
set myParam(FRAMELINEWIDTH)  0

The rest should be OK,

Best,
Matic
-- 
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

2018-01-25 Thread Matic Poberznik 
Dear Antoine,

Perhaps a better way to have the same viewing parameters for each
structure is by using the "Save Current State and Structure option", and
it doesn't mess with the defaults (you just replace the "STRUCTURE" part
of the saved file with an alternative xsf and open the script again, if
the supercells are the same in both cases the orientation and all other
parameters should be the same as well.

> Does anyone have a complete example with all the possible key words?
> In my case I only need to impose:
> atomic covalent radius (11)=0.5
> dispay Crystal cell  =false
> background color =white

For your original question; a somewhat detailed overview (though
probably not complete) is available here:

http://www.xcrysden.org/doc/custom.html

Check under: Customizing various display parameters

For changing the background see the Xcrysden_defaults file description (
a little bit lower on the page)

I suppose you are looking for:

Custom_definitions:
set atmRad(11) 0.5
# line-width of crystal cell's frames
set myParam(FRAMELINEWIDTH)  0

Xcrysden_defaults:
*Viewer*activeBackground:   #ff

hope this helps,

Best Regards,
Matic
-- 
Matic Poberznik
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] custum-definitions in Xcrysden: complete list of key words

2018-01-25 Thread JAY Antoine 

Dear community, Xcrysden users,

I'am trying to impose my drawing style through the file: 
~/.xcrysden/custom-definitions
but the only key words I have found in the examples are:
set atmRad(14) 1.255
set atmCol(9) {1.0 0.0 0.0}

Does anyone have a complete example with all the possible key words?
In my case I only need to impose:
atomic covalent radius (11)=0.5
dispay Crystal cell  =false
background color =white

but a complete review would be apreciated.

Thank for all

Antoine Jay
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

2018-01-25 Thread Christoph Wolf 
Dear all,

I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
however the calculation fails after the first iteration of the SCF cycle
with an i/o error and complains about the missing prefix.hub1 file, which
is, indeed, empty; The calculation works without hubbard_U or without
noncolin (only LSDA) but not both.

Is this not implemented or does the error lie on my side?


ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
starting_magnetization(1)=1,occupations="fixed",
nat=2,ntyp=2,tot_charge=0.00,
lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
lspinorb=.true.
/

pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box

Any help is greatly appreciated!

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum