[Pw_forum] generating k point weights

[xirainbow]

Dear Gabriele Sclauzero:

>Just one additional note of caution: kpoints.x reduces the number of
k-points (and compute
>weights) according to the symmetry of the bravais lattice only, while the
subroutine
>kpoint_grid in PW/ used by pw.x takes into account the crystal symmetry
(which can be
>lower than the lattice symmetry if you have more than one atom per cell or
non-collinear
>magnetism)

I am confused with your statement:"crystal symmetry can be lower than the
lattice symmetry if you have more than one atom per cell".
Could you explain it more clearly?
Or could you give me a simple example?
Thank you ??


Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] davico error while calculating projected density of states

[Stefano Baroni]

Dear Bipul, dear all:

please always consider that none of the people posting to this mailing  
list belong to any kind of "customer service". all of us are pleased  
to help when we can / feel like that ... none of us has to. so,  
please, refrain from sending private emails to members of the list,  
unless you have a specific reason to do so ... also, even if/when you  
get assistance precisely from exactlyy the same person you would  
address privately, when you address him/her on the mailing list,  
instead, you give others the possibility of learning at the same time  
you are learning. in conclusion, do use the list as much as possible ...

SB



On Aug 10, 2009, at 6:27 PM, Gabriele Sclauzero wrote:

> Dear Bipul,
>
>
>
> Bipul Rakshit wrote:
>> Dear Gabriele Sclauzero,
>> thanks for your kind reply.
>> Since I am sending you the input, so i send you to your private mail.
>> Please see the input and suggest me if there is anything wrong.
>
> I don't see any reason of sending the input files privately to me  
> (unless you have
> specific reasons), since this is not in the open-source spirit of  
> the forum and you will
> prevent other users from helping you.
>
> In your input files:
>
>  
> occupations='smearing', smearing='methfessel-paxton',  
> degauss=0.73498
>
> This value of degauss seems very low to me. Are you sure that you  
> need it, and most
> important, have you converged w.r.t the number of k-points?
>
>
>  
> conv_thr =  1.0d-5
>
> this is too high, use the default or something lower.
>
> Anyway, I don't see any problem related to the I/O issue in your  
> input files. You have to
> check if the nscf run completed successfully and wrote the  
> wavefunctions to disk. The
> files may be corrupted due to an interrupted run or an hardware  
> failure. You should also
> be careful when running on clusters with local scratch area (does it  
> apply to your case?).
> Please provide more information about your compilation/HW-SW  
> configuration and a full
> output file from DOS or PDOS calculation.
>
> GS
>
>>
>>
>>
>> On Mon, Aug 10, 2009 at 3:20 PM, Gabriele Sclauzero  
>> > <mailto:sclauzer at sissa.it>> wrote:
>>
>>
>>
>>Bipul Rakshit wrote:
>>> Dear PWSCF users,
>>> I am doing calculation of LaMnO3. When I try to do the projected
>>density
>>> of states, then it shows the error
>>>
>>>   Calling projwave 
>>>
>>>
>>  
>> %%
>>> from davcio : error #10
>>> error while reading from file
>>>
>>  
>> %%
>>>
>>> stopping ...
>>>
>>> I have first done the scf,
>>> nscf
>>> dos.x
>>> then projwfc.x
>>>
>>> kindly help me in this regard
>>
>>First check if all the files containing the wavefunctions
>>(outdir/prefix.wfc*) are present
>>and are not corrupted.
>>If so, please give more details (i.e. input files). If not, rerun
>>scf and nscf steps.
>>
>>Regards
>>
>>GS
>>
> -- 
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







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[Pw_forum] davico error while calculating projected density of states

[Gabriele Sclauzero]

Dear Bipul,



Bipul Rakshit wrote:
> Dear Gabriele Sclauzero,
> thanks for your kind reply.
> Since I am sending you the input, so i send you to your private mail.
> Please see the input and suggest me if there is anything wrong.

I don't see any reason of sending the input files privately to me (unless you 
have
specific reasons), since this is not in the open-source spirit of the forum and 
you will 
prevent other users from helping you.

In your input files:

  
 occupations='smearing', smearing='methfessel-paxton', degauss=0.73498

This value of degauss seems very low to me. Are you sure that you need it, and 
most 
important, have you converged w.r.t the number of k-points?


  
 conv_thr =  1.0d-5

this is too high, use the default or something lower.

Anyway, I don't see any problem related to the I/O issue in your input files. 
You have to 
check if the nscf run completed successfully and wrote the wavefunctions to 
disk. The 
files may be corrupted due to an interrupted run or an hardware failure. You 
should also 
be careful when running on clusters with local scratch area (does it apply to 
your case?).
Please provide more information about your compilation/HW-SW configuration and 
a full 
output file from DOS or PDOS calculation.

GS

> 
> 
> 
> On Mon, Aug 10, 2009 at 3:20 PM, Gabriele Sclauzero  > wrote:
> 
> 
> 
> Bipul Rakshit wrote:
>  > Dear PWSCF users,
>  > I am doing calculation of LaMnO3. When I try to do the projected
> density
>  > of states, then it shows the error
>  >
>  >Calling projwave 
>  >
>  >
>  
> %%
>  >  from davcio : error #10
>  >  error while reading from file
>  >
>  
> %%
>  >
>  >  stopping ...
>  >
>  > I have first done the scf,
>  > nscf
>  > dos.x
>  > then projwfc.x
>  >
>  > kindly help me in this regard
> 
> First check if all the files containing the wavefunctions
> (outdir/prefix.wfc*) are present
> and are not corrupted.
> If so, please give more details (i.e. input files). If not, rerun
> scf and nscf steps.
> 
> Regards
> 
> GS
> 
-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] generating k point weights

[Gabriele Sclauzero]

xirainbow wrote:
> Dear Gabriele Sclauzero:
> 
>  >Just one additional note of caution: kpoints.x reduces the number of 
> k-points (and compute
>  >weights) according to the symmetry of the bravais lattice only, while 
> the subroutine
>  >kpoint_grid in PW/ used by pw.x takes into account the crystal 
> symmetry (which can be
>  >lower than the lattice symmetry if you have more than one atom per 
> cell or non-collinear
>  >magnetism)
>  
> I am confused with your statement:"crystal symmetry can be lower than 
> the lattice symmetry if you have more than one atom per cell".

Maybe I misused the standard terminology.

> Could you explain it more clearly?

Every periodic system can be described by one among the 14 Bravais lattices 
plus a 
so-called "basis", i.e. a set of atomic position within the unit cell of that 
lattice. The 
symmetry point group of the lattice is the set of all rotations which leave the 
lattice 
invariant (which means that it can be mapped to itself with the application of 
a 
translation of a l.c. of the basis vectors, if needed).
This is the symmetry group given by kpoints.x (which in fact does not ask 
anything about 
the basis of atoms).

To determine the symmetry of a crystallographic system you have to check which 
symmetry 
operations leave the system invariant, which means that, after a rotation, each 
atom 
overlaps with itself or with an equivalent atom (again, modulus a translation 
by a lattice 
vector).
If you have more than one atom, or your atom is not in the origin an operation 
with 
transform the lattice into itself may not send all the atoms on top of 
equivalent atoms, 
hence it is not a symmetry operation.
For some systems (e.g. diamond), you may recover some rotations by applying a 
translation 
by a fraction of a lattice vector after the rotation.


> Or could you give me a simple example?

Sorry, I don't have a crystallographic example in mind right now, but I can 
give you a 
practical example of what I've got my hands on at the moment.
In order to simulate monatomic nanowires I use a tetragonal cell (ibrav=6) with 
one atom 
per cell (along the z axis). The lattice symmetry (point group D_4d) is 
maintained also 
after checking the atomic basis (although this system in reality as D_{\inf h} 
point 
group, but this is another story...).
If you adsorb an impurity aside of the wire, e.g. a molecule lying in the xz 
plane, the 
symmetry of the system will be lowered (C_2v in this case). In fact you will 
lose the 
inversion symmetry (this halves the number of symmetry operations) and the 
rotations along z.

I hope I've not confused you further...

GS

> Thank you ??
> 
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] generating k point weights

[Stefano Baroni]

More precisely: the point symmetry of the bravais lattive can be  
higher than the maximum symmetry of any lattie site in the crystal.  
For example, the point symmetry of the bravais lattice of the diamond  
structure is cubic, but no lattice site in the diamond structure has  
cubic symmetry (actually, each atomic site has tetrahedral symmetry).  
In this case, cubic symmetry s recovered by associating a fractional  
lattice translation to certain operation of the cubic group (it is  
said the the space group of the structure is "non symmorphic" in this  
case). More generally, it may happen that you simulate a system of low  
symmetry (a molecule, for instance) with a supercell of higher  
symmetry (think of using a cubic supercell for symulating an isolated  
water molecule, for instance) ...

SB

On Aug 10, 2009, at 4:41 PM, xirainbow wrote:

> Dear Gabriele Sclauzero:
>
> >Just one additional note of caution: kpoints.x reduces the number  
> of k-points (and compute
> >weights) according to the symmetry of the bravais lattice only,  
> while the subroutine
> >kpoint_grid in PW/ used by pw.x takes into account the crystal  
> symmetry (which can be
> >lower than the lattice symmetry if you have more than one atom per  
> cell or non-collinear
> >magnetism)
>
> I am confused with your statement:"crystal symmetry can be lower  
> than the lattice symmetry if you have more than one atom per cell".
> Could you explain it more clearly?
> Or could you give me a simple example?
> Thank you ??
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







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[Pw_forum] Problem in parallel execution, please help

[xirainbow]

Dear dev sharma:


>(a) env MPIF90=mpif77 ./configure (after this command finally it gave mssg,
parallel >envoirnment successful)
Why not use mpif90 instead of mpif77

>piexec_localhost.localdomain: cannot connect to local mpd
>(/tmp/mpd2.console_sushil); possible causes:
 >1. no mpd is running on this host
 >2. an mpd is running but was started without a "console" (-n option)
>In case 1, you can start an mpd on this host with:
>   mpd &
>and you will be able to run jobs just on this host.
It is a problem of mpi, not QE.
Simply follow the instruction: start an mpd on your host with "mpd"

or you can try the following way:
0.down load mpich2-1.0.8.tar.gz on intelnet
1.enter directory /etc, then input "touch mpd.conf" using terminal.
2.input "vi mpd.conf"
3.add "MPD_SECRETWORD=X"   (XX is your secrete number)
4.return to terminal and input mpdboot


Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] about U

[wangqj1]

 
 
 
 
-- ?? --
"wangqj1 " 
?2009-07-22 12:42:56
pw_forum 
??? about U


Dear pwscf users
 I want to compute the value of U,in the paper PRB 71, 035105 (2005),the 
Eq.(18),(19),but I don't know how to construct the response matrices. matrices 
\chi and \chi_0,I want to construct the matrices manually instead of programe 
pack like the example. And how do I extract the the date from the out file of 
unperturbed self-consistent calculation and the files of perturbed 
calculations(like pert-0.1.out ,pert-0.2.out and so on ) to construct the 
matrices of \chi and \chi_0 as in Eq.(18) ?
Beat regards
Q J Wang
XiangTan University




??YEAH.NET?
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[Pw_forum] How to convert OCTOPUS generated PP to UPF format

[Samir Ranjan Meher]

Hi,
Can anyone plz tell me how to generate or find out the Troullier-Martins
pseudopotential for Ga in UPF fromat. I am able to get it in
OCTOPUSbut not able to convert it into UPF format. Waiting for ur
reply
Thanks in advance.

Samir Ranjan Meher,
IIT Madras
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[Pw_forum] Questions about Thermal properties calculation

[xirainbow]

Dear Andrea:

>The symmetry analysis of the displacement patterns is implemented only in
ph.x.
>Presently matdyn.x does not use symmetry and cannot do the
>symmetry analysis as in bands.x.

Thank you very much for you explanation :?

Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] davico error while calculating projected density of states

[shr...@gmail.com]

Hi Bipul,
I had similar problem with PDOS, after using wf_collect=.true. PDOS was
working fine, you might try it, see if it helps.
Regards
 shruba gangopadhyay

On Mon, Aug 10, 2009 at 1:56 PM, Stefano Baroni  wrote:

> Dear Bipul, dear all:
> please always consider that none of the people posting to this mailing list
> belong to any kind of "customer service". all of us are pleased to help when
> we can / feel like that ... none of us has to. so, please, refrain from
> sending private emails to members of the list, unless you have a specific
> reason to do so ... also, even if/when you get assistance precisely from
> exactlyy the same person you would address privately, when you address
> him/her on the mailing list, instead, you give others the possibility of
> learning at the same time you are learning. in conclusion, do use the list
> as much as possible ...
>
> SB
>
>
>
>  On Aug 10, 2009, at 6:27 PM, Gabriele Sclauzero wrote:
>
>  Dear Bipul,
>
>
>
> Bipul Rakshit wrote:
>
> Dear Gabriele Sclauzero,
>
> thanks for your kind reply.
>
> Since I am sending you the input, so i send you to your private mail.
>
> Please see the input and suggest me if there is anything wrong.
>
>
> I don't see any reason of sending the input files privately to me (unless
> you have
> specific reasons), since this is not in the open-source spirit of the forum
> and you will
> prevent other users from helping you.
>
> In your input files:
>
>  
> occupations='smearing', smearing='methfessel-paxton',
> degauss=0.73498
>
> This value of degauss seems very low to me. Are you sure that you need it,
> and most
> important, have you converged w.r.t the number of k-points?
>
>
>  
> conv_thr =  1.0d-5
>
> this is too high, use the default or something lower.
>
> Anyway, I don't see any problem related to the I/O issue in your input
> files. You have to
> check if the nscf run completed successfully and wrote the wavefunctions to
> disk. The
> files may be corrupted due to an interrupted run or an hardware failure.
> You should also
> be careful when running on clusters with local scratch area (does it apply
> to your case?).
> Please provide more information about your compilation/HW-SW configuration
> and a full
> output file from DOS or PDOS calculation.
>
> GS
>
>
>
>
> On Mon, Aug 10, 2009 at 3:20 PM, Gabriele Sclauzero 
> <mailto:sclauzer at sissa.it >> wrote:
>
>
>
>
>Bipul Rakshit wrote:
>
>  Dear PWSCF users,
>
>  I am doing calculation of LaMnO3. When I try to do the projected
>
>density
>
>  of states, then it shows the error
>
>
>Calling projwave 
>
>
>
>
> 
> %%
>
>  from davcio : error #10
>
>  error while reading from file
>
>
>
> 
> %%
>
>
>  stopping ...
>
>
>  I have first done the scf,
>
>  nscf
>
>  dos.x
>
>  then projwfc.x
>
>
>  kindly help me in this regard
>
>
>First check if all the files containing the wavefunctions
>
>(outdir/prefix.wfc*) are present
>
>and are not corrupted.
>
>If so, please give more details (i.e. input files). If not, rerun
>
>scf and nscf steps.
>
>
>Regards
>
>
>GS
>
>
> --
>
>
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
>  La morale est une logique de l'action comme la logique est une morale de
> la pens?e - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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[Pw_forum] Problem in parallel execution, please help

[dev sharma]

Hi sir,

Hope so that all of  you will be fine, I am new to linux and I tried to
install PWscf in parallel on a quad core machine but still facing problems .
What I did sequentially, i am writing here

1) i download mpich2-1.0.4p1 from internet and install it.
2) then i installed espresso4.0.2 using the following two commands

(a) env MPIF90=mpif77 ./configure (after this command finally it gave mssg,
parallel envoirnment successful)
(b) make all

after that when i tried any example it is giving mssg as:

Program PWSCF v.4.0.2  starts ...
Today is 10Aug2009 at 18:51:21

Parallel version (MPI)

Number of processors in use:   1

For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) =  4
Max angular momentum in pseudopotentials (lmaxx) =  3

Iterative solution of the eigenvalue problem
Too few procs for parallel algorithm
  we need at least 4 procs per pool

a serial algorithm will be used


Planes per process (thick) : nr3 = 15 npp =  15 ncplane =  225

Proc/  planes cols Gplanes colsG  columns  G
Pool   (dense grid)   (smooth grid)  (wavefct grid)
  1 15121  869   15121  869 31  113


AND when i tried to execute my files using the command
mpirun  -np  4 /home/sushil/espresso-4.0.2/bin/pw.x  -in  yvo.inp> scf.out1

it is giving in output as:

piexec_localhost.localdomain: cannot connect to local mpd
(/tmp/mpd2.console_sushil); possible causes:
 1. no mpd is running on this host
 2. an mpd is running but was started without a "console" (-n option)
In case 1, you can start an mpd on this host with:
   mpd &
and you will be able to run jobs just on this host.
For more details on starting mpds on a set of hosts, see
the MPICH2 Installation Guide.

please help me and guide me .

Thanks

Yours sincerly,

Dev Sharma
University of Delhi,
India
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[Pw_forum] davico error while calculating projected density of states

[Bipul Rakshit]

Dear PWSCF users,
I am doing calculation of LaMnO3. When I try to do the projected density of
states, then it shows the error

   Calling projwave 

 %%
 from davcio : error #10
 error while reading from file
 %%

 stopping ...

I have first done the scf,
nscf
dos.x
then projwfc.x

kindly help me in this regard

-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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[Pw_forum] global U

[Nicola Marzari]

ali kazempour wrote:
> 
> Dear users
>  Is it possible to use the hubbard parametr obtained by another code 
> (like wien2k) in espresso or not? is U a global or not?
> thanks


No, it's not, even remotely. Different codes use different 
implementations of U, different definitions (e.g. U-J, for QE), and
even for the same implementation, U would depend on the pseudopotential
used, with fairly large differences if the atomic calculations were
done in different oxidation states (e.g. neutral Fe vs Fe+ vs Fe++ vs
Fe+++).

On the plus side, if you use the appropriate U for each
pseudopotential, you recover broadly similar physical results.

We have a brief summary in the appendix of Kulik/Marzari JCP 2008.

nicola
-- 
-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] How to convert OCTOPUS generated PP to UPF format

[Nicola Marzari]

Samir Ranjan Meher wrote:
> Hi,
> Can anyone please tell me how to generate or find out the Troullier-Martins 
> pseudopotential for Ga in UPF fromat. I am able to get it in 
> OCTOPUS, but not able to convert it into UPF format. Waiting for 
> your reply.
> Thanks in advance.


You can use the ld1 code distributed with espresso. Another
alternative is to use fhi98pp, and use the espresso converter
from fhi to upf.


nicola

PS: I've edited your text.

-- 
-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] Segmentation fault

[Gabriele Sclauzero]

Hi,

leila salimi wrote:
> Hi every body
> I use espresso-4.0.5 on IBM pSeries 575, a clustered SMP (Symmetric 
> Multiprocessing) system. 
> If I use calculation='scf' no problem and the result matches our testdata.
> If we use calculation='relax? we get the right value for the energy after the 
> first loop and then the application should start with the second loop but it 
> stops with the following error:
> 
> ==
>  energy   new=-121.3312114461 Ry
> 
>  new trust radius=.50 bohr
> ERROR: 0031-250  task 0: Segmentation fault
> ERROR: 0031-250  task 4: Terminated
> ERROR: 0031-250  task 7: Terminated
> ERROR: 0031-250  task 6: Terminated
> ERROR: 0031-250  task 2: Terminated
> ERROR: 0031-250  task 1: Terminated
> ERROR: 0031-250  task 5: Terminated
> ERROR: 0031-250  task 3: Terminated
> 
> We use the following command line:
> 
> poe ~/espresso/bin/pw.x -procs 8 -npool 2 < input.relax  > InAs-relax.out 2>&1
> 
> 
> Do you have any idea with this problem?

Is the error reproducible? If so, you may have filled the physical memory of 
your node. I 
think that at the beginning of the second scf cycle the program needs to 
allocate more 
memory to mix old/new variables (wfcs, charge density...). Try to monitor 
memory usage and 
   ,if this is the problem, use more computing nodes.

regards

GS

> 
> Best Regards,
> Leila Salimi
> Isfahan University of Technology, Isfahan, Iran.
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] davico error while calculating projected density of states

[Gabriele Sclauzero]

Bipul Rakshit wrote:
> Dear PWSCF users,
> I am doing calculation of LaMnO3. When I try to do the projected density 
> of states, then it shows the error
> 
>Calling projwave 
> 
>  
> %%
>  from davcio : error #10
>  error while reading from file
>  
> %%
> 
>  stopping ...
> 
> I have first done the scf,
> nscf
> dos.x
> then projwfc.x
> 
> kindly help me in this regard

First check if all the files containing the wavefunctions (outdir/prefix.wfc*) 
are present 
and are not corrupted.
If so, please give more details (i.e. input files). If not, rerun scf and nscf 
steps.

Regards

GS


> 
> -- 
> Dr. Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
> 
> 
> 
> 
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o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] Problem in parallel execution, please help

[Lorenzo Paulatto]

Hello Dev,
> piexec_localhost.localdomain: cannot connect to local mpd
> (/tmp/mpd2.console_sushil); possible causes:
>  1. no mpd is running on this host
>  2. an mpd is running but was started without a "console" (-n option)
> In case 1, you can start an mpd on this host with:
>mpd &
> and you will be able to run jobs just on this host.
> For more details on starting mpds on a set of hosts, see
> the MPICH2 Installation Guide.

Have you tried following those intructions?
If yes, what went wrong at that point?
If no, why?

Anyway, it is a problem with mpich configuration, not with quantum  
espresso. I would suggest to invest some time in testing the mpich  
configuration.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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  http://saveitalianbrains.wordpress.com/

[Pw_forum] generating k point weights

[Manoj Srivastava]

Dear All, 
 Thank you very much for all the help :)

Regards,
Manoj Srivastava
University of Florida
Gainesville, FL
On Mon, 10 Aug 2009, Gabriele Sclauzero wrote:

> Just one additional note of caution: kpoints.x reduces the number of k-points 
> (and compute 
> weights) according to the symmetry of the bravais lattice only, while the 
> subroutine 
> kpoint_grid in PW/ used by pw.x takes into account the crystal symmetry 
> (which can be 
> lower than the lattice symmetry if you have more than one atom per cell or 
> non-collinear 
> magnetism)
> 
> HTH
> 
> GS
> 
> Manoj Srivastava wrote:
> > Dear Lorenzo, 
> >  Thanks a lot. I will look into the code. In the mean time I found a paper
> > which talks about generation of special k points and evaluation of their
> > weight. Its by Chadi & Cohen, Phys. Rev. B, 8,5747-5753 (1973). They have
> > some examples in it too.
> > 
> > Regards, 
> > Manoj Srivastava
> > University of Florida, 
> > Gainesville, FL
> > 
> >  On Mon, 3 Aug 2009, Lorenzo Paulatto wrote:
> > 
> >> In data 31 luglio 2009 alle ore 16:25:39, Manoj Srivastava  
> >>  ha scritto:
> >>
> >>> Dear All,
> >>>  I was wondering if someone can tell me, how to generate k point weights
> >>> in the BZ. Reference of a paper would be great!
> >> Dear Manoj,
> >> you can find the algorithm tha tgenerates points and weights in  
> >> pwtools/kpoints.f
> >> The obvious reference is the original article from Monkhorst and Pack:  
> >> Phys. Rev. B 13, 5188 - 5192 (1976), although I don't know if they give an 
> >>  
> >> explicit formulation for the weights there (weights depend on how many  
> >> symmetry-equivalent copies of a point are present in the set, not on the  
> >> generation algorithm).
> >>
> >> cheers
> >>
> >>
> >> -- 
> >> Lorenzo Paulatto
> >> SISSA  &  DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> skype: paulatz
> >> www:   http://people.sissa.it/~paulatto/
> >>
> >>  *** save italian brains ***
> >>   http://saveitalianbrains.wordpress.com/
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> > 
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> -- 
> 
> 
> o  o
> | Gabriele Sclauzero, PhD Student  |
> | c/o:   SISSA & CNR-INFM Democritos,  |
> |via Beirut 2-4, 34014 Trieste (Italy) |
> | email: sclauzer at sissa.it |
> | phone: +39 040 3787 511  |
> | skype: gurlonotturno |
> o  o
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[Pw_forum] Problem in parallel execution, please help

[Andrea Ferretti]

As Lorenzo wrote,
the problem is with your mpich installation...
it seems you have to run mpdboot (one of the suggestion by th error
message)...

create a file .mpd.hosts (eg in you home dir)
add the word "localhost" in one line
and type

mpdboot -f ~/.mpd.hosts

then you should be able to run...
remember that if you do not include the above command in the startup of
your machine, you have to run it manually every time you reboot it.

andrea


>
> Hope so that all of  you will be fine, I am new to linux and I tried to
> install PWscf in parallel on a quad core machine but still facing problems .
> What I did sequentially, i am writing here
>
> 1) i download mpich2-1.0.4p1 from internet and install it.
> 2) then i installed espresso4.0.2 using the following two commands
>
> (a) env MPIF90=mpif77 ./configure (after this command finally it gave mssg,
> parallel envoirnment successful)
> (b) make all
>
> after that when i tried any example it is giving mssg as:
>
> Program PWSCF v.4.0.2  starts ...
> Today is 10Aug2009 at 18:51:21
>
> Parallel version (MPI)
>
> Number of processors in use:   1
>
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
> Current dimensions of program pwscf are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) =  4
> Max angular momentum in pseudopotentials (lmaxx) =  3
>
> Iterative solution of the eigenvalue problem
> Too few procs for parallel algorithm
>   we need at least 4 procs per pool
>
> a serial algorithm will be used
>
>
> Planes per process (thick) : nr3 = 15 npp =  15 ncplane =  225
>
> Proc/  planes cols Gplanes colsG  columns  G
> Pool   (dense grid)   (smooth grid)  (wavefct grid)
>   1 15121  869   15121  869 31  113
>
>
> AND when i tried to execute my files using the command
> mpirun  -np  4 /home/sushil/espresso-4.0.2/bin/pw.x  -in  yvo.inp> scf.out1
>
> it is giving in output as:
>
> piexec_localhost.localdomain: cannot connect to local mpd
> (/tmp/mpd2.console_sushil); possible causes:
>  1. no mpd is running on this host
>  2. an mpd is running but was started without a "console" (-n option)
> In case 1, you can start an mpd on this host with:
>mpd &
> and you will be able to run jobs just on this host.
> For more details on starting mpds on a set of hosts, see
> the MPICH2 Installation Guide.
>
> please help me and guide me .
>
> Thanks
>
> Yours sincerly,
>
> Dev Sharma
> University of Delhi,
> India
>

-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA
Tel: +1 617-452-2455;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
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[Pw_forum] Questions about Thermal properties calculation

[xirainbow]

Dear Eyvaz lsaev:

>The only doubt is that in the case band structure calculations turning on
the lsym=.true. option
>band.f90 calls sym_band.f90 which reads eigenfunctions and makes intensive
symmerty >calculations.
Including lsym=true makes certain additional calculation and takes more
time.

>If this takes place for phonon dispersion relations, too - so nice.
>If not?
Sorry, I am not familiar with QE. Therefore, I do not know the answer of
your doubt :?
I hope the developers can give certain explanation :?



Hui Wang
School of physics, Nankai University, Tianjin, China
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[Pw_forum] about U

[Matteo Cococcioni]

Dear Q. J. Wang

on the wiki web page of quantum-espresso you should be able to find a 
tutorial on how to do this.
the latest version of necessary scripts and codes to construct the 
response matrices can be found in

http://www.quantum-espresso.org/wiki/index.php/QESB09#First_week

the instructions you find in there should be sufficient for you to 
understand how to use the files.

regards,

Matteo




wangqj1 wrote:
> --  --
> "wangqj1 "
> ??2009-07-22 12:42:56
> pw_forum 
> ?? about U
>
> Dear pwscf users
> I want to compute the value of U,in the paper PRB 71, 035105 
> (2005),the Eq.(18),(19),but I don't know how to construct the response 
> matrices. matrices \chi and \chi_0,I want to construct the matrices 
> manually instead of programe pack like the example. And how do I 
> extract the the date from the out file of unperturbed self-consistent 
> calculation and the files of perturbed calculations(like pert-0.1.out 
> ,pert-0.2.out and so on ) to construct the matrices of \chi and \chi_0 
> as in Eq.(18) ?
> Beat regards
> Q J Wang
> XiangTan University
>
>
> YEAH.NET?? 
>
> ??,www.yeah.net 
> 
>
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-- 
%%%
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Department of Chemical Engineering and Materials Science,
University of Minnesota
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Minneapolis, MN 55455
Tel. +1 612 624 9056Fax +1 612 626 7246
%%%

[Pw_forum] Pseudopotential of Cr and Mn

[Padmaja Patnaik]

Dear all

i am looking for ultrasoft or norm-conserving pseudopotential for V, Cr and Mn 
with LDA. Can anyone help me.

Thanks in advance and regards,
padmaja

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


  
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[Pw_forum] Questions about Thermal properties calculation

[Andrea Dal Corso]

Quoting xirainbow :

> Dear Eyvaz lsaev:
>
>> The only doubt is that in the case band structure calculations turning on
> the lsym=.true. option
>> band.f90 calls sym_band.f90 which reads eigenfunctions and makes intensive
> symmerty >calculations.
> Including lsym=true makes certain additional calculation and takes more
> time.
>
>> If this takes place for phonon dispersion relations, too - so nice.
>> If not?
> Sorry, I am not familiar with QE. Therefore, I do not know the answer of
> your doubt :?
> I hope the developers can give certain explanation :?

The symmetry analysis of the displacement patterns is implemented only  
in ph.x.
Presently matdyn.x does not use symmetry and cannot do the
symmetry analysis as in bands.x.


Andrea



>
>
> 
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>




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[Pw_forum] global U

[ali kazempour]

Dear users
?Is it possible to use the hubbard parametr obtained by another code (like 
wien2k) in espresso or not? is U a global or not?
thanks
Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376  Tel-2:  +98 311 391 2375


  
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[Pw_forum] Interpreting DOS

[Stefano Baroni]

The number of electrons in the orbital you are projecting onto.  
Stefano Baroni  - SISSA Trieste

---
swift text written and sent on the go

On 09/ago/2009, at 23.23, "Leandro Moreira de Campos Pinto"  wrote:

> Dear people,
>
> could someone explain me if the area under the curve of a DOS
> projection have any physical meaning?
>
> Thanks.
>
> leandro
>
>
> -- 
> *
> * Leandro Moreira de Campos Pinto   *
> * Lab. Eletrocatalise, Fac. de Ciencias *
> * UNESP, Bauru, SP, Brazil  *
> * http://www.fc.unesp.br/grupo_dafc *
> *
>
> 
> This message was sent using IMP, the Internet Messaging Program.
>
>
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