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>

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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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-- 
José C. Conesa

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


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--
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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
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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>

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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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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



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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
___
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[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



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