[Pw_forum] Getting error in pp.x run

[Sourav Mondal]

Dear Sirs,

  I want to generate STM images using Quantum espresso but I am facing
difficulties in running pp.x. I have run a scf calculation to generate
output files before running pp.x. scf calculation was terminated
normally.But when I have tried to run the pp.x, I got the following type of
error






*%%% Error in
routine chdens (1): Not implemented, please read
above %%%
stopping .*..

I have tried to run with different version of espresso but in every case I
got the same error.

I am attaching files with this mail  :

1. input for scf calculation
2.input for pp.x run
3. output of pp.x

Input for scf has 545 atomic coordinates. This is an input for a slab
calculation of two layer thickness.

Please help me to sort out this problem.

Thanks

Sourav Mondal
PhD Student
JNCASR , Bangalore
Pin- 560064
India


input_scf.in
Description: Binary data


pp_negative_1.0V.in
Description: Binary data


pp_negative_1.0V.out
Description: Binary data
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Re: [Pw_forum] Bug in Raman calcs with no-symmetries

[Marc Blanchard]

Dear Paolo Giannozzi,

Your comment is correct.

Recapitulating, one should change the subroutines symmatrix3 and  
symtensor3 (both written in

the file PW/src/symme.f90)
1) The first instruction in both routines is
 IF (nsym == 1) RETURN
  This should be changed (in both routines) with
IF (nsym > 1) THEN
2) then, one should add the line
END IF
before the  comment "Bring to cartesian axis"


To uncover the bug you might run the following example: Silicon bulk
in the hexagonal cell with six atoms slightly displaced to kill the  
symmetries.

The pseudopotential is taken from the quantum-espresso database.
I report the input files I used for the pwscf and the phonon  
calculation:


cat > input_pw < input_ph  wrote:


To correct the bug:
1) The first instruction in both routines is
 IF (nsym == 1) RETURN
  This should be changed (in both routines) with
IF (nsym >= 1) THEN

"If (nsym > 1  THEN", I guess, or else the IF is completely useless.  
Could you please point to a (simple!) example showing the bug? thank  
you


Paolo

2) then, you should add the line
END IF
before the  comment "Bring to cartesian axis"


Best regards

Marc Blanchard & Michele Lazzeri

___
Dr Marc Blanchard
Equipe de Minéralogie Environnementale
Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie  
(IMPMC)

UPMC - Sorbonne Universités
Tour 23 - Couloir 23/24 - 4e étage - Bureau 23
Case courrier 115
4 place Jussieu
75252 Paris Cedex 05
Tel: +33 (0)1 44 27 98 22
Fax: +33 (0)1 44 27 37 85
http://www.impmc.upmc.fr/~blanchard/


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--
Paolo Giannoz

[Pw_forum] QE with EPW 3.0

[Anandaraman Raman]

Dear Sir,

I installed espresso 4.0.3 with EPW3.0, When is am running EPW with 4
cores. I am encountering the following error.

Can any one suggest me the changes I want to do to run it in parallel?


%%
 from setphases_wrap : error # 1
 only one proc per pool
 %%

 stopping ...



Regards
A.Anandaraman

-- 
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Re: [Pw_forum] Getting error in pp.x run

[Arles V. Gil Rebaza]

dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the
SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual.

Best

Arles V. GIl Rebaza
IFLP - Argentina.

2016-04-25 6:59 GMT-03:00 Sourav Mondal :

> Dear Sirs,
>
>   I want to generate STM images using Quantum espresso but I am facing
> difficulties in running pp.x. I have run a scf calculation to generate
> output files before running pp.x. scf calculation was terminated
> normally.But when I have tried to run the pp.x, I got the following type of
> error
>
>
>
>
>
>
> *%%% Error in
> routine chdens (1): Not implemented, please read
> above %%%
> stopping .*..
>
> I have tried to run with different version of espresso but in every case I
> got the same error.
>
> I am attaching files with this mail  :
>
> 1. input for scf calculation
> 2.input for pp.x run
> 3. output of pp.x
>
> Input for scf has 545 atomic coordinates. This is an input for a slab
> calculation of two layer thickness.
>
> Please help me to sort out this problem.
>
> Thanks
> 
> Sourav Mondal
> PhD Student
> JNCASR , Bangalore
> Pin- 560064
> India
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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###->   Arles V.   <-###
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Re: [Pw_forum] Getting error in pp.x run

[Sourav Mondal]

Dear all,

  I am sorry to say that I have attached wrong input in my previous mail.
Please check the files now. I have kept the same prefix name in all cases.

1. input for scf calculation
2.input for pp.x run
3. output of pp.x


Thanks

Sourav Mondal
PhD Student
JNCASR , Bangalore
Pin- 560064
India

On Mon, Apr 25, 2016 at 4:18 PM, Arles V. Gil Rebaza 
wrote:

> dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the
> SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual.
>
> Best
>
> Arles V. GIl Rebaza
> IFLP - Argentina.
>
> 2016-04-25 6:59 GMT-03:00 Sourav Mondal :
>
>> Dear Sirs,
>>
>>   I want to generate STM images using Quantum espresso but I am facing
>> difficulties in running pp.x. I have run a scf calculation to generate
>> output files before running pp.x. scf calculation was terminated
>> normally.But when I have tried to run the pp.x, I got the following type of
>> error
>>
>>
>>
>>
>>
>>
>> *%%% Error in
>> routine chdens (1): Not implemented, please read
>> above %%%
>> stopping .*..
>>
>> I have tried to run with different version of espresso but in every case
>> I got the same error.
>>
>> I am attaching files with this mail  :
>>
>> 1. input for scf calculation
>> 2.input for pp.x run
>> 3. output of pp.x
>>
>> Input for scf has 545 atomic coordinates. This is an input for a slab
>> calculation of two layer thickness.
>>
>> Please help me to sort out this problem.
>>
>> Thanks
>> 
>> Sourav Mondal
>> PhD Student
>> JNCASR , Bangalore
>> Pin- 560064
>> India
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> ###->   Arles V.   <-###
>
> ___
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>


input_scf.in
Description: Binary data


pp_negative_1.0V.in
Description: Binary data


pp_negative_1.0V.out
Description: Binary data
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Re: [Pw_forum] Getting error in pp.x run

[Arles V. Gil Rebaza]

Dear Sourav,  please read the PP-QE manual...!!  Why??

e1(1)= 16, e1(2)= 0,  e1(3)= 0,
e2(1)= 0, e2(2)= 16, e2(3)= 0,
x0(1)= 0, x0(2)= 0, x0(3)= 1.50,

x, e1 and e2 must be un "ALAT" units ..!!

*ELSEIF **iflag = 2* :

*the following variables are REQUIRED:*

e1(i), e2(i), i=1,3 REAL

3D vectors which determine the plotting plane
(must be orthogonal)


[Back to Top

]
x0(i), i=1,3 REAL

3D vector, origin of the plane


[Back to Top

]

!!! x0, e1, e2 are in alat units !!!




2016-04-25 8:24 GMT-03:00 Sourav Mondal :

> Dear all,
>
>   I am sorry to say that I have attached wrong input in my previous mail.
> Please check the files now. I have kept the same prefix name in all cases.
>
> 1. input for scf calculation
> 2.input for pp.x run
> 3. output of pp.x
>
>
> Thanks
> 
> Sourav Mondal
> PhD Student
> JNCASR , Bangalore
> Pin- 560064
> India
>
> On Mon, Apr 25, 2016 at 4:18 PM, Arles V. Gil Rebaza 
> wrote:
>
>> dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of
>> the SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual.
>>
>> Best
>>
>> Arles V. GIl Rebaza
>> IFLP - Argentina.
>>
>> 2016-04-25 6:59 GMT-03:00 Sourav Mondal :
>>
>>> Dear Sirs,
>>>
>>>   I want to generate STM images using Quantum espresso but I am facing
>>> difficulties in running pp.x. I have run a scf calculation to generate
>>> output files before running pp.x. scf calculation was terminated
>>> normally.But when I have tried to run the pp.x, I got the following type of
>>> error
>>>
>>>
>>>
>>>
>>>
>>>
>>> *%%% Error
>>> in routine chdens (1): Not implemented, please read
>>> above %%%
>>> stopping .*..
>>>
>>> I have tried to run with different version of espresso but in every case
>>> I got the same error.
>>>
>>> I am attaching files with this mail  :
>>>
>>> 1. input for scf calculation
>>> 2.input for pp.x run
>>> 3. output of pp.x
>>>
>>> Input for scf has 545 atomic coordinates. This is an input for a slab
>>> calculation of two layer thickness.
>>>
>>> Please help me to sort out this problem.
>>>
>>> Thanks
>>> 
>>> Sourav Mondal
>>> PhD Student
>>> JNCASR , Bangalore
>>> Pin- 560064
>>> India
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> ###->   Arles V.   <-###
>>
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>>
>
>
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[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[徐翰]

Dear PWscf users and developers,

I am currently using Quantum Espresso 5.3.0 to compute a hexagonal system
(R-3c, space group 167). I am wondering if space_group and crystal_sg are
still implemented in QE? I keep getting an error message like below:

Error in routine read_cards (4):
 wrong number of columns in ATOMIC_POSITIONS

My input file looks like the following, which I believe (and hope) to be
correct.

 &system

   space_group= 167, rhombohedral= .false.
   ibrav= 4
   celldm(1)= 8.0
   celldm(3)= 2.0
   nat= 30, ntyp= 3
 ...
ATOMIC_POSITIONS {crystal_sg}
 Mg  6b
   C  6a
   O 18e  0.30

(Notice: 18e only needs a parameter x, while 6b and 6a do not need
anything)

I am thus wondering if the Wyckoff position is still implemented in QE? Or
perhaps the above input file is indeed not written properly?

Thank you very much for any answers.

Best regards,

Han

-- 
===
 Han Hsu (徐翰)
 Assistant Professor
 Department of Physics
 National Central University
 Taoyuan 32001, Taiwan
 Email: han...@ncu.edu.tw
 Tel: +886-3-422-7151 ext 65303
 Fax: +886-3-425-1175
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[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[Youssef Aharbil]

Dear han.
Because "nat" means simply the number of lines to be input not the number
of atoms generated via all of wyckoff sites.

Youssef Aharbil.
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Re: [Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[Paolo Giannozzi]

I agree. It wasn't clearly explained in the documentation (or maybe it
wasn't explained at all) but "nat" for Wyckoff position input is the number
of independent sites, not the total number of atoms

Paolo

On Mon, Apr 25, 2016 at 8:23 PM, Youssef Aharbil  wrote:

> Dear han.
> Because "nat" means simply the number of lines to be input not the number
> of atoms generated via all of wyckoff sites.
>
> Youssef Aharbil.
>
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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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Re: [Pw_forum] Getting error in pp.x run

[Paolo Giannozzi]

Not sure why it doesn't apear in the printout, but if you look for the
message "read above" where it occurs (file PP/src/chdens.f90), you will
find the following lines:

 WRITE(stdout,'(/"BEWARE: plot requiring G-space
interpolation",&
&" not implemented for Gamma only!",/, &
&"SOLUTION: restart this calculation with", &
&" emtpy namelist &inputpp")')
 CALL errore ('chdens','Not implemented, please read above',1)


Paolo

On Mon, Apr 25, 2016 at 11:59 AM, Sourav Mondal 
wrote:

> Dear Sirs,
>
>   I want to generate STM images using Quantum espresso but I am facing
> difficulties in running pp.x. I have run a scf calculation to generate
> output files before running pp.x. scf calculation was terminated
> normally.But when I have tried to run the pp.x, I got the following type of
> error
>
>
>
>
>
>
> *%%% Error in
> routine chdens (1): Not implemented, please read
> above %%%
> stopping .*..
>
> I have tried to run with different version of espresso but in every case I
> got the same error.
>
> I am attaching files with this mail  :
>
> 1. input for scf calculation
> 2.input for pp.x run
> 3. output of pp.x
>
> Input for scf has 545 atomic coordinates. This is an input for a slab
> calculation of two layer thickness.
>
> Please help me to sort out this problem.
>
> Thanks
> 
> Sourav Mondal
> PhD Student
> JNCASR , Bangalore
> Pin- 560064
> India
>
> ___
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> 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 in Raman calcs with no-symmetries

[Paolo Giannozzi]

Thank you. It will be fixed in the next release (coming really soon)

Paolo

On Mon, Apr 25, 2016 at 12:20 PM, Marc Blanchard <
marc.blanch...@impmc.upmc.fr> wrote:

> Dear Paolo Giannozzi,
>
> Your comment is correct.
>
> Recapitulating, one should change the subroutines symmatrix3 and
> symtensor3 (both written in
> the file PW/src/symme.f90)
> 1) The first instruction in both routines is
>  IF (nsym == 1) RETURN
>   This should be changed (in both routines) with
> IF (nsym > 1) THEN
> 2) then, one should add the line
> END IF
> before the  comment "Bring to cartesian axis"
>
>
> To uncover the bug you might run the following example: Silicon bulk
> in the hexagonal cell with six atoms slightly displaced to kill the
> symmetries.
> The pseudopotential is taken from the quantum-espresso database.
> I report the input files I used for the pwscf and the phonon calculation:
>
> cat > input_pw < &control
>calculation='scf'
>restart_mode='from_scratch',
>pseudo_dir = '$PSEUDO_DIR/',
>outdir='$TMP_DIR/',
>prefix='si'
> /
> &system
>ibrav=  4, celldm(1) =7.2, celldm(3)=2.44948974278317810d0,
>nat= 6, ntyp= 1, ecutwfc =55
> /
> &electrons
>  diagonalization='david', mixing_beta = 0.7, conv_thr=1.d-12,
> /
> /
> ATOMIC_SPECIES
> Si   28.085  Si.pw-mt_fhi.UPF
> ATOMIC_POSITIONS {crystal}
> Si 0.0001 0.0001 0.0001
> Si 0.0001 0. 0.2500
> Si 0. 0.6667 0.
> Si 0. 0.6667 0.5833
> Si 0.6667 0. 0.6667
> Si 0.6667 0. 0.9167
> K_POINTS {automatic}
> 2 2 1   0 0 1
> EOF
>
> cat > input_ph < phonons of si at Gamma
> &inputph
>  prefix='si',
>  epsil=.true.,
>  trans=.false.,
>  lraman=.true.,
>  amass(1)=28.0855,
>  outdir='$TMP_DIR/',
>  fildyn='si.dynG',
> /
> 0.0 0.0 0.0
> EOF
>
>
> With the old version of the code (in which the bug is present) the Raman
> tensor
> associated to the first atom is:
>  Raman tensor (au^-1) in cartesian axis
>
>   atom  1
>  (   0.013699086  -3.920153995   5.788324065 )
>  (  -3.920153995   3.923226229  -2.896625782 )
>  (   5.788324065  -2.896625782  -0.003485967 )
>
>  (  -3.911816105   3.914537535  -2.896540201 )
>  (   3.914537535   0.014410663   5.790162015 )
>  (  -2.896540201   5.790162015   0.023554646 )
>
>  (   8.842144308  -4.420575437  -0.000769476 )
>  (  -4.420575437   8.847405130   0.011191688 )
>  (  -0.000769476   0.011191688 -31.777282604 )
>
>
> After correcting the bug it becomes:
>  Raman tensor (au^-1) in cartesian axis
>
>   atom  1
>  (   0.013699086  -4.518694758   2.363073404 )
>  (  -4.518694758   0.008662674  -0.001161423 )
>  (   2.363073404  -0.001161423  -0.000580994 )
>
>  (  -4.509066992   0.002636341  -0.001121079 )
>  (   0.002636341   4.548354141   2.362756055 )
>  (  -0.001121079   2.362756055   0.004197656 )
>
>  (   3.609790298   0.000234155  -0.000128246 )
>  (   0.000234155   3.612924305   0.002079798 )
>  (  -0.000128246   0.002079798  -2.162170216 )
>
> In order to verify that the second run is correct you can do
> a third run in which the atomic positions are:
> Si 0. 0. 0.
> Si 0. 0. 0.2500
> Si 0. 0.6667 0.
> Si 0. 0.6667 0.5833
> Si 0.6667 0. 0.6667
> Si 0.6667 0. 0.9167
>
> By doing this, the system has now several symmetries and the bug does not
> appear.
> The Raman tensor in this case is:
>  Raman tensor (au^-1) in cartesian axis
>
>   atom  1
>  (   0.0  -4.524263555   2.358129910 )
>  (  -4.524263555   0.0  -0.0 )
>  (   2.358129910  -0.0   0.0 )
>
>  (  -4.524263555   0.0   0.0 )
>  (   0.0   4.524263555   2.358129910 )
>  (   0.0   2.358129910  -0.0 )
>
>  (   3.592025004   0.0   0.0 )
>  (   0.0   3.592025004   0.0 )
>  (   0.0   0.0  -2.186618341 )
>
>
> Sincerely
>
> Marc Blanchard & Michele Lazzeri
>
> ___
> Dr Marc Blanchard
> Equipe de Minéralogie Environnementale
> Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie
> (IMPMC)
> UPMC - Sorbonne Universités
> Tour 23 - Couloir 23/24 - 4e étage 

[Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

[Filippo SPIGA]

Dear everybody,

I am pleased to announce you that version 5.4.0 of Quantum ESPRESSO (SVN 
revision r12350) is now available for download.

You can find all related packages published on the QE-FORGE website at this 
link:
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=211

Or download directly espresso-5.4.0.tar.gz here:
http://qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz

Please refer to the file "Doc/release-notes" for additional details about the 
release (new features, fixes, incompatibilities, known bugs). For any new bug, 
suspicious misbehavior or any proven reproducible wrong result please get in 
contact with the developers by writing directly to q-e-develop...@qe-forge.org .

Happy Computing!

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://www.quantum-espresso.org ~ skype: filippo.spiga

*
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and 
may be privileged or otherwise protected from disclosure. The contents are not 
to be disclosed to anyone other than the addressee. Unauthorized recipients are 
requested to preserve this confidentiality and to advise the sender immediately 
of any error in transmission."


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Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

[Ye Luo]

Hi Filippo,

Thanks for making the new release available so quickly.
I just noticed that the following line was listed in the change log but I
don't have access to the svn.

  * New configure wasn't working properly for some Macintosh due to a
missing line (commit 11976) and on BG (commit 12333)

Could you explain me about what was not correct on BG and what
critical has been changed (commit 12333)?

I built qe 5.3.0 on Mira/Cetus at Argonne without problems by forcing
ARCH=ppc64-bgq.
I also tried to configure 5.4.0 and compared the generated make.sys. I
didn't see a significant change.

Thank you so much.

Ye


===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-04-25 15:09 GMT-05:00 Filippo SPIGA :

> Dear everybody,
>
> I am pleased to announce you that version 5.4.0 of Quantum ESPRESSO (SVN
> revision r12350) is now available for download.
>
> You can find all related packages published on the QE-FORGE website at
> this link:
>
> http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=211
>
> Or download directly espresso-5.4.0.tar.gz here:
> http://qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz
>
> Please refer to the file "Doc/release-notes" for additional details about
> the release (new features, fixes, incompatibilities, known bugs). For any
> new bug, suspicious misbehavior or any proven reproducible wrong result
> please get in contact with the developers by writing directly to
> q-e-develop...@qe-forge.org .
>
> Happy Computing!
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://www.quantum-espresso.org ~ skype: filippo.spiga
>
> *
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL
> and may be privileged or otherwise protected from disclosure. The contents
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> sender immediately of any error in transmission."
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Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

[Filippo SPIGA]

Hello Ye,

On Apr 25, 2016, at 9:29 PM, Ye Luo  wrote:
> Thanks for making the new release available so quickly.
> I just noticed that the following line was listed in the change log but I 
> don't have access to the svn.
>   * New configure wasn't working properly for some Macintosh due to a
> missing line (commit 11976) and on BG (commit 12333)
> 
> Could you explain me about what was not correct on BG and what critical has 
> been changed (commit 12333)?
> I built qe 5.3.0 on Mira/Cetus at Argonne without problems by forcing 
> ARCH=ppc64-bgq.
> I also tried to configure 5.4.0 and compared the generated make.sys. I didn't 
> see a significant change.
> Thank you so much.


I tried on a lueGene/Q on Friday after a long time and I dicovered there was an 
issue how MANUAL_DFLAGS was handled (see : 
https://github.com/QEF/q-e/commit/7f3f4fb7d12f01d4f9cd90e1291eba62b59fe5d3 ). 
Everything else was working fine on 5.3.0 and it should continue to work as 
well on 5.4.0.

The number of BlueGene/Q available worldwide is shrinking and so our ability to 
test the build and configure system on that particular architecture. We rely on 
you people like you to give us feedback is something does not work properly :-)

Cheers 

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://www.quantum-espresso.org ~ skype: filippo.spiga

*
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and 
may be privileged or otherwise protected from disclosure. The contents are not 
to be disclosed to anyone other than the addressee. Unauthorized recipients are 
requested to preserve this confidentiality and to advise the sender immediately 
of any error in transmission."


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Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

[Fabricio Cannini]

On 25-04-2016 17:09, Filippo SPIGA wrote:
> Dear everybody,
>
> I am pleased to announce you that version 5.4.0 of Quantum ESPRESSO (SVN 
> revision r12350) is now available for download.
>
> You can find all related packages published on the QE-FORGE website at this 
> link:
> http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=211
>
> Or download directly espresso-5.4.0.tar.gz here:
> http://qe-forge.org/gf/download/frsrelease/211/968/espresso-5.4.0.tar.gz
>
> Please refer to the file "Doc/release-notes" for additional details about the 
> release (new features, fixes, incompatibilities, known bugs). For any new 
> bug, suspicious misbehavior or any proven reproducible wrong result please 
> get in contact with the developers by writing directly to 
> q-e-develop...@qe-forge.org .
>
> Happy Computing!

Hi Filippo

I'm not sseing 'QE-GPU-5.4.0.tar.gz' on the qe-forge link, and no 
mention of it in 'Doc/release-notes'. Am I missing something ?

[ ]'s
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Re: [Pw_forum] Pw_forum Digest, Vol 104, Issue 21

[Vijay Khanal]

Dear everyone,

I am trying to visualize charge density in 3D using XCrysden but there are
some issues. With iflag = 3, output_format = 3, I got .xsf file which
xcrysden seems to understand and executes the unit cell. As I was trying to
visualize charge density through data grid manipulations, it won't respond.
In particular, whatever isovalue I choose to put in, it says "Specified
isovalue is out of range" and xcrysden is frozen ultimately.

Even if I was able to do pp.x calculations to get .xsf file, plotrho.x
calculation was unsuccessful saying "At line 42 of file plotrho.f90 (unit =
1, file = 'si.rho001.xsf')Fortran runtime error: Bad integer for item 1 in
list input".


I am not sure what exactly is going on. If anyone could help me out, that
would be awesome..

Attached are the input files.

Thank you so much.



*Vijay Khanal*
Department of Physics
University of Nevada, Reno
Phone:(1-*775-440-7036)*


On Fri, Mar 25, 2016 at 8:30 PM, Vijay Khanal  wrote:

> Dear QE users,
>
> Being a novice user, I am not entirely sure why would we like to do *nscf
> *calculations even if we have *scf *and *relax* calculations. Looks like
> we need nscf for post-processing of Bandstructure calculations, but there
> should definitely be more genuine reasons for doing that, I believe. Could
> you please clarify it for me?
>
> Thank you.
>
> Respectfully,
> Vijay Khanal.
>
>
>
> *Vijay Khanal*
> Department of Physics
> University of Nevada, Reno
> Phone:(1-*775-440-7036 <775-440-7036>)*
>
>
> On Wed, Mar 23, 2016 at 4:00 AM,  wrote:
>
>> Send Pw_forum mailing list submissions to
>> pw_forum@pwscf.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> http://pwscf.org/mailman/listinfo/pw_forum
>> or, via email, send a message with subject or body 'help' to
>> pw_forum-requ...@pwscf.org
>>
>> You can reach the person managing the list at
>> pw_forum-ow...@pwscf.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>>1. Re: The format of potential file in example Al100
>>   workfunction (Giovanni Cantele)
>>2. citing PSLibrary (Merlin Meheut)
>>3. Re: citing PSLibrary (Giuseppe Mattioli)
>>4. Re: negative occupations in DFT+U for nonmagnetic
>>   semiconductor (Mostafa Youssef)
>>5. Re: Specifying initial velocities in MD (Ilya Ryabinkin)
>>6. General question on restarted calculation (Cameron Foss)
>>7. vc_relax calc. stopped converging (Vishal Gupta)
>>8. TiO2, ZO2 and BaTiO3 nanoclusters (Andrey Chibisov)
>>9. RE : Regarding PDOS (efi dwi indari)
>>   10. Band Diagram: Regarding (Suresh A)
>>   11. xmgrace installation problem (Vijay Khanal)
>>   12. Re: xmgrace installation problem (Mike Atambo)
>>   13. Re: xmgrace installation problem (Giovanni Cantele)
>>   14. Re: Band Diagram: Regarding (Giovanni Cantele)
>>
>>
>> --
>>
>> Message: 1
>> Date: Tue, 22 Mar 2016 12:37:04 +0100
>> From: Giovanni Cantele 
>> Subject: Re: [Pw_forum] The format of potential file in example Al100
>> workfunction
>> To: PWSCF Forum 
>> Message-ID: <26aef445-16ef-4ca1-b471-2f5aa4aec...@spin.cnr.it>
>> Content-Type: text/plain; charset="utf-8"
>>
>> L3:
>> WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc
>>
>> ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions
>>
>> dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for
>> charge density and potential
>>
>> by default dual=4, this can be easily obtained by representing the charge
>> density in terms of the Fourier expansions of the Kohn-Sham orbitals,
>> dual should be set >4 only if not norm conserving pseudo potentials are
>> used in the calculation
>>
>>
>> gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2
>>
>>
>> L4:
>> WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &
>>  (nt, atm (nt), zv (nt), nt=1, ntyp)
>>
>> so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence
>> zv(nt)=3 because the pseudo you use to represent that atom (Al) is built
>> using three electrons in the valence
>>
>> Giovanni
>>
>>
>>
>> > On 22 Mar 2016, at 03:50, Yue-Wen Fang  wrote:
>> >
>> > Dear Prof. Giovanni,
>> >
>> > Thanks for your answer. I read it and average.f90, but still don't know
>> the specific meaning of L3 and 3.00 in L4.  Could you help explain them?
>> >
>> > Thanks for your time.
>> >
>> >
>> >  L1:  18  18 120  18  18 120   4   1
>> >  L2:65.42350901  0.  6.36396103
>> 0.  0.  0.
>> >  L3:  74.5076722547(gcutm)  4.00(dual)
>>  25.0(ecuwfc)11
>> >  L4:  1   Al3.00(zv?)
>> >  L5:  1   0.00.04.2426406871
>> >  L6:  2   0.50.53.5355339061
>> >  L7:  3   0.00.02.8284271251
>

[Pw_forum] Regarding degaussq in lambda.f90

[Kondaiah Samudrala]

Dear all,

Shall anyone suggest me the degaussq (in Thz) parameter in lambda.f90.
Specifically, how can we choose from our elph.out file??. I just simply
change with different values and found surprising Tc values. See the Below
values for two sets

For degauss 3618.82763 (summed over all degauss in elph.out and converted
the same from Ry to THz)

lambdaomega_log  T_c
   1.2271436.309  2.611
   0.8409336.309  1.228
   0.6787836.309  0.633
   0.6001536.309  0.382
   0.5960236.309  0.370
   0.6548836.309  0.552
   0.7323936.309  0.822
   0.8020936.309  1.081
   0.8562936.309  1.286
   0.8946836.309  1.432

For degauss 0.12 (which is given in examples file)
lambdaomega_log  T_c
   1.22714   148.755 10.697
   0.84093   153.319  5.186
   0.67878   159.776  2.784
   0.60015   162.623  1.711
   0.59602   159.329  1.624
   0.65488   153.195  2.330
   0.73239   148.374  3.361
   0.80209   145.126  4.321
   0.85629   142.853  5.061
   0.89468   141.194  5.569

Hoping positive reply .. Thanks in advance

with best regards
S. Appalakondaiah
Research Scholar
SAINT, SKKU
South Korea
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Re: [Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[徐翰]

Dear Prof. Giannozzi,

Thank you very much for the clarification.

Best regards,

Han

On Tue, Apr 26, 2016 at 3:38 AM, Paolo Giannozzi 
wrote:

> I agree. It wasn't clearly explained in the documentation (or maybe it
> wasn't explained at all) but "nat" for Wyckoff position input is the number
> of independent sites, not the total number of atoms
>
> Paolo
>
> On Mon, Apr 25, 2016 at 8:23 PM, Youssef Aharbil 
> wrote:
>
>> Dear han.
>> Because "nat" means simply the number of lines to be input not the number
>> of atoms generated via all of wyckoff sites.
>>
>> Youssef Aharbil.
>>
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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
>
>


-- 
===
 Han Hsu (徐翰)
 Assistant Professor
 Department of Physics
 National Central University
 Taoyuan 32001, Taiwan
 Email: han...@ncu.edu.tw
 Tel: +886-3-422-7151 ext 65303
 Fax: +886-3-425-1175
===
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Re: [Pw_forum] Error running pwcond example

[Ravish Jamnal]

Dear Dr. Giannozzi and Dr. Axel,

Thank you very much for the help. I will try to do what you said and see if
it works.

Regards,
Ravish
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