date:20180126

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

2018-01-26 Thread José C. Conesa


Hi,

Now it runs OK. Thanks!

JC


El 26/01/2018 a las 20:53, Paolo Giannozzi escribió:

"patch -p1 < file"

On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa > wrote:


It does not work. I get this error:

diff: unrecognized option '--git'

JC

El 26/01/2018 a las 19:34, Paolo Giannozzi escribió:

Please try this patch:
diff --git a/Modules/latgen.f90 b/Modules/latgen.f90
index 39a12f81a..6d00f060a 100644
--- a/Modules/latgen.f90
+++ b/Modules/latgen.f90
@@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav,
a,b,c,cosab,cosac,cosbc, celldm )
  celldm(5) = cosac
  celldm(6) = cosab
  !
-  ELSE IF ( ibrav ==-12 ) THEN
+  ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN
  !
  ! ... monoclinic P lattice, unique axis b
  !
P.

On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa
> wrote:

Hi,

Using qe-6.2.1 I was puzzled by some pw.x results obtained
when using an input file containing these lines:



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

until I realized that the corresponding output contained
these lines:

 celldm(1)= 27.041981  celldm(2)=   0.442928 celldm(3)=  
0.712753
 celldm(4)=   0.00 celldm(5)=   0.00  celldm(6)=
0.00

That is, the monoclinic angle was not taken into account.
Giving the angle parameter with cosAB or cos BC changed
nothing. I only could obtain the correct resullts using an
input file with these lines:

.
 
    ibrav=-13,uniqueb=.true.
    space_group=12
    A=14.3100,B=6.3383,C=10.1995
    celldm(5)=-0.70644

.

Then I get in output, as expected:

 celldm(1)= 27.041981  celldm(2)=   0.442928 celldm(3)=  
0.712753
 celldm(4)=   0.00 celldm(5)=  -0.706440  celldm(6)=
0.00

If I change the unit cell definition so that the unique axis
is c, and use ibrav=13 (with the default uniqueb=.false.)
then cosAB is read correctly. Not reading cosAC when
ibrav=-13 is obviously a bug that should be corrected. I did
not verify (yet) if the same problem occurs with ibrav=-12,
but I suspect it may occur also. If some problem occurs also
for other negative ibrav values, I do not know.

By the way, when explaining the different ibrav values the
manual should include a mention (now absent) to the
possibility of having ibrav=-13, and when explaining both
ibrav=-12 and ibrav=-13 it should be said, at that same
place, that one must add uniqueb=.true. (although actually
specifying uniqueb should not be necessary, it might be
adopted automatically by the program when these two negative
ibrav values are detected).

Regards,

-- 
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





<#m_-3663623957443490427_m_-6946635839658223488_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



-- 
José C. Conesa

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


___
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

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

2018-01-26 Thread Paolo Giannozzi

"patch -p1 < file"

On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa 
wrote:

> It does not work. I get this error:
>
> diff: unrecognized option '--git'
>
> JC
>
> El 26/01/2018 a las 19:34, Paolo Giannozzi escribió:
>
> Please try this patch:
> diff --git a/Modules/latgen.f90 b/Modules/latgen.f90
> index 39a12f81a..6d00f060a 100644
> --- a/Modules/latgen.f90
> +++ b/Modules/latgen.f90
> @@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav,
> a,b,c,cosab,cosac,cosbc, celldm )
>   celldm(5) = cosac
>   celldm(6) = cosab
>   !
> -  ELSE IF ( ibrav ==-12 ) THEN
> +  ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN
>   !
>   ! ... monoclinic P lattice, unique axis b
>   !
> P.
>
> On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa 
> wrote:
>
>> Hi,
>>
>> Using qe-6.2.1 I was puzzled by some pw.x results obtained when using an
>> input file containing these lines:
>>
>> 
>>
>>  
>> ibrav=-13,uniqueb=.true.
>> space_group=12
>> A=14.3100,B=6.3383,C=10.1995
>> cosAC=-0.70644
>> ...
>>
>> until I realized that the corresponding output contained these lines:
>>
>>  celldm(1)=  27.041981  celldm(2)=   0.442928  celldm(3)=   0.712753
>>  celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00
>>
>> That is, the monoclinic angle was not taken into account. Giving the
>> angle parameter with cosAB or cos BC changed nothing. I only could obtain
>> the correct resullts using an input file with these lines:
>>
>> .
>>  
>> ibrav=-13,uniqueb=.true.
>> space_group=12
>> A=14.3100,B=6.3383,C=10.1995
>> celldm(5)=-0.70644
>>
>> .
>>
>> Then I get in output, as expected:
>>
>>  celldm(1)=  27.041981  celldm(2)=   0.442928  celldm(3)=   0.712753
>>  celldm(4)=   0.00  celldm(5)=  -0.706440  celldm(6)=   0.00
>>
>> If I change the unit cell definition so that the unique axis is c, and
>> use ibrav=13 (with the default uniqueb=.false.) then cosAB is read
>> correctly. Not reading cosAC when ibrav=-13 is obviously a bug that
>> should be corrected. I did not verify (yet) if the same problem occurs with
>> ibrav=-12, but I suspect it may occur also. If some problem occurs also for
>> other negative ibrav values, I do not know.
>>
>> By the way, when explaining the different ibrav values the manual should
>> include a mention (now absent) to the possibility of having ibrav=-13, and
>> when explaining both ibrav=-12 and ibrav=-13 it should be said, at that
>> same place, that one must add uniqueb=.true. (although actually specifying
>> uniqueb should not be necessary, it might be adopted automatically by the
>> program when these two negative ibrav values are detected).
>>
>> Regards,
>>
>> --
>> 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_-3663623957443490427_m_-6946635839658223488_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 <+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>
>
>
> ___
> 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] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

2018-01-26 Thread José C. Conesa


It does not work. I get this error:

diff: unrecognized option '--git'

JC
El 26/01/2018 a las 19:34, Paolo Giannozzi escribió:

Please try this patch:
diff --git a/Modules/latgen.f90 b/Modules/latgen.f90
index 39a12f81a..6d00f060a 100644
--- a/Modules/latgen.f90
+++ b/Modules/latgen.f90
@@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav, 
a,b,c,cosab,cosac,cosbc, celldm )

  celldm(5) = cosac
  celldm(6) = cosab
  !
-  ELSE IF ( ibrav ==-12 ) THEN
+  ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN
  !
  ! ... monoclinic P lattice, unique axis b
  !
P.

On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa > wrote:


Hi,

Using qe-6.2.1 I was puzzled by some pw.x results obtained when
using an input file containing these lines:



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

until I realized that the corresponding output contained these lines:

celldm(1)=  27.041981  celldm(2)=   0.442928 celldm(3)=   0.712753
 celldm(4)=   0.00  celldm(5)=   0.00 celldm(6)=  
0.00

That is, the monoclinic angle was not taken into account. Giving
the angle parameter with cosAB or cos BC changed nothing. I only
could obtain the correct resullts using an input file with these
lines:

.
 
    ibrav=-13,uniqueb=.true.
    space_group=12
    A=14.3100,B=6.3383,C=10.1995
    celldm(5)=-0.70644

.

Then I get in output, as expected:

celldm(1)=  27.041981  celldm(2)=   0.442928 celldm(3)=   0.712753
 celldm(4)=   0.00  celldm(5)=  -0.706440 celldm(6)=  
0.00

If I change the unit cell definition so that the unique axis is c,
and use ibrav=13 (with the default uniqueb=.false.) then cosAB is
read correctly. Not reading cosAC when ibrav=-13 is obviously a
bug that should be corrected. I did not verify (yet) if the same
problem occurs with ibrav=-12, but I suspect it may occur also. If
some problem occurs also for other negative ibrav values, I do not
know.

By the way, when explaining the different ibrav values the manual
should include a mention (now absent) to the possibility of having
ibrav=-13, and when explaining both ibrav=-12 and ibrav=-13 it
should be said, at that same place, that one must add
uniqueb=.true. (although actually specifying uniqueb should not be
necessary, it might be adopted automatically by the program when
these two negative ibrav values are detected).

Regards,

-- 
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




<#m_-6946635839658223488_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


--
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] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

2018-01-26 Thread Paolo Giannozzi

Please try this patch:
diff --git a/Modules/latgen.f90 b/Modules/latgen.f90
index 39a12f81a..6d00f060a 100644
--- a/Modules/latgen.f90
+++ b/Modules/latgen.f90
@@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav, a,b,c,cosab,cosac,cosbc,
celldm )
  celldm(5) = cosac
  celldm(6) = cosab
  !
-  ELSE IF ( ibrav ==-12 ) THEN
+  ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN
  !
  ! ... monoclinic P lattice, unique axis b
  !
P.

On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa 
wrote:

> Hi,
>
> Using qe-6.2.1 I was puzzled by some pw.x results obtained when using an
> input file containing these lines:
>
> 
>
>  
> ibrav=-13,uniqueb=.true.
> space_group=12
> A=14.3100,B=6.3383,C=10.1995
> cosAC=-0.70644
> ...
>
> until I realized that the corresponding output contained these lines:
>
>  celldm(1)=  27.041981  celldm(2)=   0.442928  celldm(3)=   0.712753
>  celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00
>
> That is, the monoclinic angle was not taken into account. Giving the angle
> parameter with cosAB or cos BC changed nothing. I only could obtain the
> correct resullts using an input file with these lines:
>
> .
>  
> ibrav=-13,uniqueb=.true.
> space_group=12
> A=14.3100,B=6.3383,C=10.1995
> celldm(5)=-0.70644
>
> .
>
> Then I get in output, as expected:
>
>  celldm(1)=  27.041981  celldm(2)=   0.442928  celldm(3)=   0.712753
>  celldm(4)=   0.00  celldm(5)=  -0.706440  celldm(6)=   0.00
>
> If I change the unit cell definition so that the unique axis is c, and use 
> ibrav=13
> (with the default uniqueb=.false.) then cosAB is read correctly. Not
> reading cosAC when ibrav=-13 is obviously a bug that should be corrected.
> I did not verify (yet) if the same problem occurs with ibrav=-12, but I
> suspect it may occur also. If some problem occurs also for other negative
> ibrav values, I do not know.
>
> By the way, when explaining the different ibrav values the manual should
> include a mention (now absent) to the possibility of having ibrav=-13, and
> when explaining both ibrav=-12 and ibrav=-13 it should be said, at that
> same place, that one must add uniqueb=.true. (although actually specifying
> uniqueb should not be necessary, it might be adopted automatically by the
> program when these two negative ibrav values are detected).
>
> Regards,
>
> --
> 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_-6946635839658223488_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

[Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

2018-01-26 Thread José C. Conesa


Hi,

Using qe-6.2.1 I was puzzled by some pw.x results obtained when using an 
input file containing these lines:




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

until I realized that the corresponding output contained these lines:

 celldm(1)= 27.041981  celldm(2)=   0.442928  celldm(3)=   0.712753
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)= 0.00

That is, the monoclinic angle was not taken into account. Giving the 
angle parameter with cosAB or cos BC changed nothing. I only could 
obtain the correct resullts using an input file with these lines:


.
 
    ibrav=-13,uniqueb=.true.
    space_group=12
    A=14.3100,B=6.3383,C=10.1995
    celldm(5)=-0.70644

.

Then I get in output, as expected:

 celldm(1)=  27.041981  celldm(2)= 0.442928  celldm(3)=   0.712753
 celldm(4)=   0.00  celldm(5)=  -0.706440 celldm(6)=   0.00

If I change the unit cell definition so that the unique axis is c, and 
use ibrav=13 (with the default uniqueb=.false.) then cosAB is read 
correctly. Not reading cosAC when ibrav=-13 is obviously a bug that 
should be corrected. I did not verify (yet) if the same problem occurs 
with ibrav=-12, but I suspect it may occur also. If some problem occurs 
also for other negative ibrav values, I do not know.


By the way, when explaining the different ibrav values the manual should 
include a mention (now absent) to the possibility of having ibrav=-13, 
and when explaining both ibrav=-12 and ibrav=-13 it should be said, at 
that same place, that one must add uniqueb=.true. (although actually 
specifying uniqueb should not be necessary, it might be adopted 
automatically by the program when these two negative ibrav values are 
detected).


Regards,

--
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] Relativistic NC-PP's for uranium

2018-01-26 Thread Vahid Askarpour

You can download rel-pz.0.3.1.tgz from the following website: 

http://theossrv1.epfl.ch/Main/Pseudopotentials

The file includes norm-conserving LDA full-relativistic pseudopotentials. Also 
available are the PBE counterparts.

Cheers,

Vahid

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

> On Jan 26, 2018, at 10:10 AM, Malte Sachs  
> wrote:
> 
> Dear all,
> 
> I want to calculate the orbital-magnetization of uranium compounds. Thus, I 
> am looking for full-relativistic norm-conserving pseudopotentials for 
> uranium. Up to know, I could not manage it to build my own ones. I also 
> didn't find any relativistic uranium pseudos in the databases listed at the 
> quantum espresso homepage. Does anyone have an idea, where I can look to find 
> such kind of pp's?
> 
> Thank you and best regards,
> 
> Malte Sachs
> 
> -- 
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universität Marburg
> Hans-Meerwein-Straße 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0
> http://www.uni-marburg.de/fb15/ag-kraus/
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


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

Re: [Pw_forum] Viedo for calculating hubbard term

2018-01-26 Thread Paolo Giannozzi

The link you (do not) mention comes from this page:
   http://www.quantum-espresso.org/icmr-2009/
In that page, at the top, you find this message:
  29 Oct. 2017: media.quantum-espresso.org is offline. All the lectures’
slides and videos will soon be available again on the Materials Cloud web
site
How soon is "soon", I don't know

On Thu, Jan 25, 2018 at 6:41 PM, AmirHossein Firouzkhani <
ahfirouzkh...@mail.kntu.ac.ir> wrote:

> 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 for viruses and dangerous content 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
>



-- 
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] pwcond error: NAN value of transmission

2018-01-26 Thread Paolo Giannozzi

There are compiler options that catch invalid operations (e.g. -fpe0 for
Intel compiler). Unfortunately each compiler, and sometimes each compiler
version, has its own set.

Paolo

On Fri, Jan 26, 2018 at 6:09 AM, zhout2  wrote:

> Dear QE community,
>
> I was using pwcond.x to do conductance calculations for metals, which were
> successful in many systems, but failed in a few others, in which cases the
> calculated transmission coefficients are -NAN, as below:
>
>
> to transmit
>  Band j to band i transmissions and reflections:
> j i |T_ij|^2|R_ij|^2
>
> 1 --> 1-NAN-NAN
> 1 --> 2-NAN-NAN
> ...
> 1 --> 7-NAN-NAN
>Total T_j, R_j =   -NAN -NAN
>
> As the calculations were not interrupted and no error message was given, I
> am struggling to find the cause of error. Could someone offer some insight?
>
> I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The
> crystal structure I used should be correct, because for some other elements
> the calculations were successful. I'm attaching both scf and pwcond files,
> though there was nothing wrong I could notice with the scf step.
>
> Thanks and best regards,
>
> Tianji
>
>
>
> Tianji Zhou
> Department of Materials Science and Engineering
> Rensselaer Polytechnic Institute
>
> ___
> 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

[Pw_forum] Relativistic NC-PP's for uranium

2018-01-26 Thread Malte Sachs


Dear all,

I want to calculate the orbital-magnetization of uranium compounds. 
Thus, I am looking for full-relativistic norm-conserving 
pseudopotentials for uranium. Up to know, I could not manage it to build 
my own ones. I also didn't find any relativistic uranium pseudos in the 
databases listed at the quantum espresso homepage. Does anyone have an 
idea, where I can look to find such kind of pp's?


Thank you and best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

<>

smime.p7s
Description: S/MIME Cryptographic Signature
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problem with ld1.x

2018-01-26 Thread Lorenzo Paulatto

On 26/01/18 14:54, elch...@auth.gr wrote:
> 
> So, one final question: If I need to include an unoccupied 3d state in
> the pseudo-orbitals list, even though I already have the Kr 3d10, does
> that need to be mentioned explicitly in the all-electron list too?
> 

No, but if you put an unoccupied 3d, when the ground state configuration 
has a 3d with 10 electrons, you're not going to get much further. If you 
want to specify an additional empty d orbital, it will have to be 4d, 
you'll have to specify it as "4d-1" in config (i.e. reserve the name 4d, 
but do not compute it) and like this is the pseudo configuration:

4D 3 2  0.00 nrg rcut rcutus

Where rng is important (because there is no eigenvalue), and "3 2" means 
that this state, while called 4D, is going to be without nodes

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

Re: [Pw_forum] Problem with ld1.x

2018-01-26 Thread Lorenzo Paulatto

On 26/01/18 14:36, elch...@auth.gr wrote:
> So, to be clear, when you say all-electron list you mean this:
> 
> config='[Kr] 4d5 5s1'
> 

yes


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

Re: [Pw_forum] Problem with ld1.x

2018-01-26 Thread elchatz


Ok, now I get it. I needed to include a 5p0 state that the pslibrary  
suggests in the all-electron list.

The calculation has been completed with just one warning:

Warning: n=3, l=2 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)


So, one final question: If I need to include an unoccupied 3d state in  
the pseudo-orbitals list, even though I already have the Kr 3d10, does  
that need to be mentioned explicitly in the all-electron list too?







Quoting Lorenzo Paulatto :

> it means that one of the orbitals you put in the pseudo configuration,
> was not computed in the all-electron calculation. Every label that
> appears in the list of the pseudo-orbitals must also appear in the
> all-electron list, if for some reason it cannot be computed (i.e.
> because it is not bound) you can specify negative occupation to skip it.
>
> hth
>
> p.s. Molybdenum is a really hard case, I recommend:
> 1. you use a pseudo from an online library instead, unless you have a
> really good reason (pslibrary, GBRV,..)
> 2. you start from an existing input file, i.e. from the pslibrary
> 3. you brew a big cup of coffee
> 4. you test it properly
>
> On 26/01/18 14:07, elch...@auth.gr wrote:
>> Hello all,
>>
>> I am having a hard time understanding this error in ld1.x
>>
>>
>> %%
>>Error in routine ld1_setup (4):
>>no all electron for this ps
>>
>> %%
>>
>> I am trying to create a US pseudopotential for Mo. The all-electron
>> runs ok on its own with the following configuration:
>>
>>
>>  title='Mo',
>>  zed=42.,
>>  rel=1,
>>  config='[Kr] 4d5 5s1',
>>  iswitch=1,
>>  dft='PZ'
>> /
>>
>> However, when I add the cards for PP generation, it fails giving the
>> previous error.
>>
>> I copied the configuration from pslibrary, but I have added the Mo 3d
>> states in the valence.
>>
>>
>>
>>
>>
>
> --
> Lorenzo Paulatto - Paris
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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

Re: [Pw_forum] Problem with ld1.x

2018-01-26 Thread elchatz

Thank you,

I have tried before with atomPAW, but I have given that up. It seems  
that there is more experience shared with ld1.x in the literature so I  
thought I should give it a try.

So, to be clear, when you say all-electron list you mean this:

config='[Kr] 4d5 5s1'

?




Quoting Lorenzo Paulatto :

> it means that one of the orbitals you put in the pseudo configuration,
> was not computed in the all-electron calculation. Every label that
> appears in the list of the pseudo-orbitals must also appear in the
> all-electron list, if for some reason it cannot be computed (i.e.
> because it is not bound) you can specify negative occupation to skip it.
>
> hth
>
> p.s. Molybdenum is a really hard case, I recommend:
> 1. you use a pseudo from an online library instead, unless you have a
> really good reason (pslibrary, GBRV,..)
> 2. you start from an existing input file, i.e. from the pslibrary
> 3. you brew a big cup of coffee
> 4. you test it properly
>
> On 26/01/18 14:07, elch...@auth.gr wrote:
>> Hello all,
>>
>> I am having a hard time understanding this error in ld1.x
>>
>>
>> %%
>>Error in routine ld1_setup (4):
>>no all electron for this ps
>>
>> %%
>>
>> I am trying to create a US pseudopotential for Mo. The all-electron
>> runs ok on its own with the following configuration:
>>
>>
>>  title='Mo',
>>  zed=42.,
>>  rel=1,
>>  config='[Kr] 4d5 5s1',
>>  iswitch=1,
>>  dft='PZ'
>> /
>>
>> However, when I add the cards for PP generation, it fails giving the
>> previous error.
>>
>> I copied the configuration from pslibrary, but I have added the Mo 3d
>> states in the valence.
>>
>>
>>
>>
>>
>
> --
> Lorenzo Paulatto - Paris
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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

Re: [Pw_forum] Problem with ld1.x

2018-01-26 Thread Lorenzo Paulatto

it means that one of the orbitals you put in the pseudo configuration, 
was not computed in the all-electron calculation. Every label that 
appears in the list of the pseudo-orbitals must also appear in the 
all-electron list, if for some reason it cannot be computed (i.e. 
because it is not bound) you can specify negative occupation to skip it.

hth

p.s. Molybdenum is a really hard case, I recommend:
1. you use a pseudo from an online library instead, unless you have a 
really good reason (pslibrary, GBRV,..)
2. you start from an existing input file, i.e. from the pslibrary
3. you brew a big cup of coffee
4. you test it properly

On 26/01/18 14:07, elch...@auth.gr wrote:
> Hello all,
> 
> I am having a hard time understanding this error in ld1.x
> 
> 
> %%
>Error in routine ld1_setup (4):
>no all electron for this ps
> 
> %%
> 
> I am trying to create a US pseudopotential for Mo. The all-electron
> runs ok on its own with the following configuration:
> 
>
>  title='Mo',
>  zed=42.,
>  rel=1,
>  config='[Kr] 4d5 5s1',
>  iswitch=1,
>  dft='PZ'
> /
> 
> However, when I add the cards for PP generation, it fails giving the
> previous error.
> 
> I copied the configuration from pslibrary, but I have added the Mo 3d
> states in the valence.
> 
> 
> 
> 
> 

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

[Pw_forum] Problem with ld1.x

2018-01-26 Thread elchatz

Hello all,

I am having a hard time understanding this error in ld1.x

   
%%
  Error in routine ld1_setup (4):
  no all electron for this ps
   
%%

I am trying to create a US pseudopotential for Mo. The all-electron  
runs ok on its own with the following configuration:

  
title='Mo',
zed=42.,
rel=1,
config='[Kr] 4d5 5s1',
iswitch=1,
dft='PZ'
/

However, when I add the cards for PP generation, it fails giving the  
previous error.

I copied the configuration from pslibrary, but I have added the Mo 3d  
states in the valence.





-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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

[Pw_forum] pwcond error: NAN value of transmission

2018-01-26 Thread zhout2


Dear QE community,

I was using pwcond.x to do conductance calculations for metals, which 
were successful in many systems, but failed in a few others, in which 
cases the calculated transmission coefficients are -NAN, as below:



to transmit
 Band j to band i transmissions and reflections:
j i |T_ij|^2|R_ij|^2

1 --> 1-NAN-NAN
1 --> 2-NAN-NAN
...
1 --> 7-NAN-NAN
   Total T_j, R_j =   -NAN -NAN

As the calculations were not interrupted and no error message was given, 
I am struggling to find the cause of error. Could someone offer some 
insight?


I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The 
crystal structure I used should be correct, because for some other 
elements the calculations were successful. I'm attaching both scf and 
pwcond files, though there was nothing wrong I could notice with the scf 
step.


Thanks and best regards,

Tianji



Tianji Zhou
Department of Materials Science and Engineering
Rensselaer Polytechnic Institute
 
outdir='./',
prefixl='left',
prefixs='left',
tran_file='test.tr',
ikind=1,
energy0=0.0,
denergy=0.0,
ewind=5,
epsproj=1.d-4,
delgep=1.d-8,
ecut2d=0,
nz1 = 11,
 /
1
0 0 1

1
0.0
 
  calculation = 'scf'
 restart_mode = 'from_scratch'
   prefix = 'left'
  lkpoint_dir = .false.
   pseudo_dir = './'
   outdir = './'
 /
 
ibrav = 0
A = 3.615
  nat = 36
 ntyp = 1
  ecutwfc = 40
  ecutrho = 140
 nbnd = 216
  occupations = 'smearing'
 smearing = 'mp'
  degauss = 2.0d-3
 /
 
  diagonalization = 'david'
  mixing_mode = 'plain'
  mixing_beta = 0.5
 conv_thr = 1.0d-7
 /
 CELL_PARAMETERS alat
   1.41421  0.0  0.0
  -0.70711  2.12132  0.0
   0.0  0.0  3.0
 ATOMIC_SPECIES
Cu  63.546  Cu.UPF
 ATOMIC_POSITIONS crystal
Cu  0.375   0.250.02778
Cu  0.875   0.250.02778
Cu  0.26389 0.52778 0.08333
Cu  0.76389 0.52778 0.08333
Cu  0.15278 0.80556 0.13889
Cu  0.65278 0.80556 0.13889
Cu  0.04167 0.08333 0.19444
Cu  0.54167 0.08333 0.19444
Cu  0.43056 0.36111 0.25
Cu  0.93056 0.36111 0.25
Cu  0.31944 0.63889 0.30556
Cu  0.81944 0.63889 0.30556
Cu  0.20833 0.91667 0.36111
Cu  0.70833 0.91667 0.36111
Cu  0.09722 0.19444 0.41667
Cu  0.59722 0.19444 0.41667
Cu  0.48611 0.47222 0.47222
Cu  0.98611 0.47222 0.47222
Cu  0.375   0.750.52778
Cu  0.875   0.750.52778
Cu  0.26389 0.02778 0.58333
Cu  0.76389 0.02778 0.58333
Cu  0.15278 0.30556 0.63889
Cu  0.65278 0.30556 0.63889
Cu  0.04167 0.58333 0.69444
Cu  0.54167 0.58333 0.69444
Cu  0.43056 0.86111 0.75
Cu  0.93056 0.86111 0.75
Cu  0.31944 0.13889 0.80556
Cu  0.81944 0.13889 0.80556
Cu  0.20833 0.41667 0.86111
Cu  0.70833 0.41667 0.86111
Cu  0.09722 0.69444 0.91667
Cu  0.59722 0.69444 0.91667
Cu  0.48611 0.97222 0.97222
Cu  0.98611 0.97222 0.97222
 K_POINTS automatic
6 3 2  0 0 0

 Program PWCOND v.5.4.0 starts on 24Jan2018 at  8:59:33 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on64 processors
 R & G space division:  proc/nbgrp/npool/nimage =  64

 Reading data from directory:
 ./left.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  =  SLA  PW   PSX  PSC ( 1  4 10  8 0 0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want

   file Cu.UPF: wavefunction(s)  4S 3D renormalized
 
 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min  24  24  7

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

Re: [Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

[Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

Re: [Pw_forum] Relativistic NC-PP's for uranium

Re: [Pw_forum] Viedo for calculating hubbard term

Re: [Pw_forum] pwcond error: NAN value of transmission

[Pw_forum] Relativistic NC-PP's for uranium

Re: [Pw_forum] Problem with ld1.x

Re: [Pw_forum] Problem with ld1.x

Re: [Pw_forum] Problem with ld1.x

Re: [Pw_forum] Problem with ld1.x

Re: [Pw_forum] Problem with ld1.x

[Pw_forum] Problem with ld1.x

[Pw_forum] pwcond error: NAN value of transmission

16 matches

Site Navigation

Mail list logo

Footer information