Re: [QE-users] Restarting a hybrid calculation

[Ary Junior]

Ok,

Just for the record. Fixed in a easy and pragmatic way. Not sure if is the
most appropriate, but I haven't noticed any loss in performance and the
computed energies are exactly the same of a non-restarted run. I just
called sum_band before exxinit, line 117 of PW/src/electrons.f90.

Thank you very much!

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Fri, Jun 1, 2018 at 4:04 PM, Ary Junior  wrote:

> Hi,
>
> Please, for those working in the ACE implementation. I tried to restart a
> non-gamma-only hybrid calculation with QE-6.2 and using USPP PAW datasets
> (okvan and okpaw == .true.). However, the code crashes because when the
> subroutine rotate_becxx (PW/src/us_exx.f90) tries to access becxx0 and it
> has not been set yet. As commented in the code, the subroutine sum_bec
> (sum_band.f90) should be called before.
>
> The point is that in the subroutine electrons (PW/src/electrons.f90),
> there is a first conditional that gears up everything for a restarting
> calculation before the self-consistent loop starts. And this is the part in
> which the code crashes, when the sequence of subroutines implemented in the
> file PW/src/exx.f90 is called: exxinit -> rotate_becxx. Whereas in a
> 'from_scratch' run, before that same call, in the self-consistent loop, the
> sequence of subroutines is called before: electrons_scf -> sum_band ->
> sum_bec -> store_becxx0, and everything is fine.
>
> Please, I'm trying to figure out whether it is possible to set becxx0
> before start the self-consistent loop when restarting a hybrid calculation.
> If someone could help with a tip or with a sign that there is a possible
> solution in a next release, I will be very thankful. Maybe something could
> be done in the subroutines exxinit or aceinit, both implemented in
> PW/src/exx.f90. From the source code, it seems that things still the same
> in version 6.2.1.
>
> Thank you very much!
>
> Ary Ferreira
>
> FAPESP postdoctoral fellow
> UFSCar - Brazil
>
> --
> http://lattes.cnpq.br/8221674673413336
>



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[QE-users] Restarting a hybrid calculation

[Ary Junior]

Hi,

Please, for those working in the ACE implementation. I tried to restart a
non-gamma-only hybrid calculation with QE-6.2 and using USPP PAW datasets
(okvan and okpaw == .true.). However, the code crashes because when the
subroutine rotate_becxx (PW/src/us_exx.f90) tries to access becxx0 and it
has not been set yet. As commented in the code, the subroutine sum_bec
(sum_band.f90) should be called before.

The point is that in the subroutine electrons (PW/src/electrons.f90), there
is a first conditional that gears up everything for a restarting
calculation before the self-consistent loop starts. And this is the part in
which the code crashes, when the sequence of subroutines implemented in the
file PW/src/exx.f90 is called: exxinit -> rotate_becxx. Whereas in a
'from_scratch' run, before that same call, in the self-consistent loop, the
sequence of subroutines is called before: electrons_scf -> sum_band ->
sum_bec -> store_becxx0, and everything is fine.

Please, I'm trying to figure out whether it is possible to set becxx0
before start the self-consistent loop when restarting a hybrid calculation.
If someone could help with a tip or with a sign that there is a possible
solution in a next release, I will be very thankful. Maybe something could
be done in the subroutines exxinit or aceinit, both implemented in
PW/src/exx.f90. From the source code, it seems that things still the same
in version 6.2.1.

Thank you very much!

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

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Re: [Pw_forum] [pw_forum] SCF calculation with external magnetic field

[Ary Junior]

Hi,

If you force your system to have a given total magnetization by setting the
input variable total_magnetization, you can calculate the corresponding
external magnetic field from the difference between the two Fermi energies
in the pw.x output.

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Sat, Oct 21, 2017 at 4:43 PM, Maria Tassi  wrote:

> Dear users,
>
> I would like to ask if there is any way to perform a scf calculation with
> the presence of an external magnetic field. Thank you in advance.
>
> Best regards
> Maria Tassi
>
>
> --
> Dr. Maria Tassi
> Post-Doctoral Researcher
>
> National and Kapodistrian University of Athens, Faculty of Physics,
> Department of Solid State Physics, Panepistimiopolis, Zografos, GR-15784
> Athens, Greece
>
> E-mail: mta...@phys.uoa.gr
> Tel.:   +30 210 7276758
> Mobile: +30 6932131934
> Fax :   +30 210 7276711
>
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Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

[Ary Junior]

Hi Jia,

I would start with Elk and I'm sending an example input file. More
information about essential convergence tests necessary to obtain some
initial results can be found at

http://elk.sourceforge.net/faq.html
http://elk.sourceforge.net/elk.pdf

Try starting with the default atomic species configuration files.

Cheers!

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Mon, Oct 9, 2017 at 9:13 AM, Davide Ceresoli 
wrote:

> Dear Jia,
>  I have to admit that this is the first time that NMR/EFG results
> depend so much on the choice of the pseudopotential. I've calculated
> a bunch of minerals, both with NC and US pseudos, and results are
> in good agreement each other.
>
> I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on
> Co3O4 spinel and the EFG results span the entire real numbers range,
> both for Co and for O.
>
> Which one is correct? I don't know. I'm in favor of pseudopotentials
> with semicore states. They should be closer to all-electron.
>
> Do you have some reference with Co EFG calculated all-electron (wien2k,
> elk/exciting) on some simple system? If not, is there someone that
> could help us to setup a wien2k/elk calculation?
>
> Best regards,
>  Davide
>
>
>
>
>
> On 09/20/2017 06:50 PM, Jia Chen wrote:
> > Dear All,
> >
> > I am working on calculating nmr parameters with gipaw code. I have two
> settings:
> > one with norm-conserving gipaw pesudopotentials which has some semi-core
> states,
> > and the other with ultra-soft gipaw pseudopotentials. Electronic
> structure
> > eigenvalues from pwscf look similar, and chemical-shift are not far away
> from
> > each other. The issue is quadrupolar coupling, for Co, norm-conserving
> > calculation gives 0.5MHz and ultra-soft gives 1.5MHz. It seems to me a
> > significant discrepancy.  I don't know what caused the inconsistency,
> and which
> > one is more reliable. I appreciate any insight on this problem.
> >
> > One thing about norm-conserving calculation is that the code gives
> warming about
> > some orbitals has zero norm. I don't know if that could be of concern.
> >
> > Cheers
> > Jia
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elk.in
Description: Binary data
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Re: [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals

[Ary Junior]

Hi,

As described in [PRL 103, 096102 (2009)], the exchange is the GGA described
in [PRL 80, 890 (1998)] (revPBE), which is the same of [PRL 77 , 3865
(1996)] (PBE), but with a different value for the empirical coefficient
kappa. See the parameters in the subroutine pbex in the file
flib/functionals.f90

  ! parameters of the functional
  real(DP) :: k (6), mu(6), ev(6)
  !   pberpbepbesol   pbeq2d  optB88  optB86b
  data k / 0.804_DP,   1.2450D0,   0.804_DP , 0.804_DP ,0.0 ,  0.0 /, &
   mu/ 0.21951_DP, 0.21951_DP, 0.12345679012345679012_DP, &
   0.12345679012345679, 0.22 , 0.1234/,
&
   ev / 1.647127_DP, 0.980118_DP, 0.017399_DP, 1.523671_DP,
0.367229_DP, &
   0.011282_DP /  ! a and b parameters of
Engel and Vosko

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Fri, Jun 9, 2017 at 6:46 AM, Karim Elgammal  wrote:

> sorry Ary for my maybe stupid question, but does this means that the Gradient
> Correction on Exchange is not replaced in the calculation by the one
> implemented in vdW-DF as well in the same fashion Gradient Correction on
> Correlation is replaced as well?
>
> Karim Elgammal
> PhD student
> KTH
>
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Re: [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals

[Ary Junior]

Hi,

The file Modules/funct.f90 is well commented and the user is invited to
read it in the documentation. For example, if you chose input_dft =
'vdw-df', the internal indices will be forced to be

iexch = 1 ! Exchange
icorr = 4 ! Correlation
igcx = 4 ! Gradient Correction on Exchange
igcc = 0 ! Gradient Correction on Correlation
inlc = 1 ! Van der Waals functionals (nonlocal term only)
imeta=0 ! Meta-GGA functionals

When generating your PP with the ld1.x code, this same module is used and
if you set dft = 'PBE' you have

iexch = 1 ! Exchange
icorr = 4 ! Correlation
igcx = 3 ! Gradient Correction on Exchange
igcc = 4 ! Gradient Correction on Correlation
inlc = 0 ! Van der Waals functionals (nonlocal term only)
imeta = 0 ! Meta-GGA functionals

And if you set dft = 'revBPE' you have

iexch = 1 ! Exchange
icorr = 4 ! Correlation
igcx = 4 ! Gradient Correction on Exchange
igcc = 4 ! Gradient Correction on Correlation
inlc = 0 ! Van der Waals functionals (nonlocal term only)
imeta = 0 ! Meta-GGA functionals

So, notice that if you use a PP generated with dft = 'PBE' and set
input_dft = 'vdw-df' in your pw.x input file, the gradient correction on
exchange used in your solid-state calculation and the one used to generate
the PP are not the same. So, I think you must generate you PP with dft =
'revBPE'. The gradient correction on correlation will be the same of PBE,
but in the solid-state calculation it will be replaced by the non-local
correlation contribution as implemented in the file Modules/xc_vdW_DF.f90.
Try to follow the same logic for other values of input_dft. With respect to
the PPs, you can start from the pslibrary

http://www.quantum-espresso.org/pseudopotentials/pslibrary/

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Mon, Jun 5, 2017 at 2:13 PM, Vikan Manmathan 
wrote:

> Dear Developers and Experts,
>
> I am interested in studying the adsorption of aromatic molecules on the
> metal surfaces. From the literature, it is shown that the van der Waal's
> interactions play a significant role in such systems and the optimized
> versions of the vDW-DF functional best describe the structural and
> electronic features. More details can be found on these reports, (J. Chem.
> Phys. 140, 084704 (2014), J. Phys. Chem. C 2015, 119, 1886−1897 and J.
> Phys. Chem. Lett. 2016, 7, 2228−2233).
>
> My question is regarding the pseudopotentials.
> Is it a proper way to do the calculations by taking the PBE
> pseudopotential (available at the quantum Espresso website) and include the
> van der Waal's interaction using input_dft flag?
>
> Any help is highly appreciated.
>
> Thanks in advance.
>
>
> Regards,
>
>
>
> *NANDHA KUMAR V.*
> Research scholar,
> IISER, PUNE.
>
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Re: [Pw_forum] Error by generating pseudopotential

[Ary Junior]

Hi,

I guess you know the following document

http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf

It was written by an expert. Read it carefully and try to run all the
atomic tests before go to the solid-state calculations with plane waves.

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso  wrote:

> I'm attaching the input and output. It looks everything worked out. I'm
> gonna run some tests.
>
> On 3 June 2017 at 14:24, Ricardo Afonso  wrote:
>
>> I have tried the last option, which would be inserting lnc2paw = .true.
>> By what I've understood, that will construct a pseudopotential with norm
>> conserving. Is that right?
>>
>> Although I have got this error after trying this option.
>>
>>  %%%
>> %%%
>>  Error in routine run_pseudo (1):
>>  Errors in PS-KS equation
>>  %%%
>> %%%
>>
>> Any guess of what is going wrong now? I'm sorry but I'm not an expert on
>> generating pseudopotential.
>>
>> Thanks a lot.
>>
>> On 3 June 2017 at 11:11, Ary Junior  wrote:
>>
>>> Hi,
>>>
>>> According to the source code 5.3.0, in the subroutine gener_pseudo
>>> (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm =
>>> .true., the PS-WF should be computed with the subroutine compute_phi_tm
>>> (atomic/src/compute_phi_tm.f90). There is an input variable lnc2paw,
>>> which is .false. by default. I think that it tells whether the PAW dataset
>>> is generate from the NC PS-WF, but I think it's still not documented. This
>>> issue has recently been discussed in this forum at
>>>
>>> https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html
>>>
>>> I think you can follow this thread or try to set lnc2paw = .true.. I
>>> have never tried it.
>>>
>>> Ary Ferreira
>>>
>>> FAPESP postdoctoral fellow
>>> UFSCar - Brazil
>>>
>>>
>>> On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso 
>>> wrote:
>>>
>>>> If I set the variable lpaw=.false. then I have a USPP, which I have not
>>>> tested yet. Could you explain why lpaw=.true. in this case brings me a zero
>>>> bmatrix?
>>>> Thanks a lot.
>>>>
>>>> On 2 June 2017 at 20:56, Ary Junior  wrote:
>>>>
>>>>> Hi,
>>>>>
>>>>> Without any information about your USPP, I think that something is
>>>>> wrong with the B_ij matrix. Its inverse is necessary to construct the
>>>>> projectors. Look for the string "The bmat matrix" in your output file and
>>>>> check whether the matrix makes sense for you. What about the rcut, rcutus
>>>>> and reference energies of additional projectors?
>>>>>
>>>>> Ary Ferreira
>>>>>
>>>>> FAPESP postdoctoral fellow
>>>>> UFSCar - Brazil
>>>>>
>>>>>
>>>>> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso 
>>>>> wrote:
>>>>>
>>>>>> Dear QE users,
>>>>>>
>>>>>> I have tried to generate a pseudo potential, fully relativistic, for
>>>>>> Co.
>>>>>> Unfortunately I got the following error, which might be a bug. Does
>>>>>> anyone know what could possibly be wrong?
>>>>>>
>>>>>>  %%%
>>>>>> %%%
>>>>>>  Error in routine invmat (1):
>>>>>>  error in DGETRF
>>>>>>  %%%
>>>>>> %%%
>>>>>>
>>>>>> Thank you all in advance.
>>>>>>
>>>>>> --
>>>>>> Ricardo Afonso
>>>>>> Student of Magnetism and Superconductivity Group
>>>>>> Federal University of Sao Carlos
>>>>>>
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>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>

Re: [Pw_forum] Error by generating pseudopotential

[Ary Junior]

Hi,

According to the source code 5.3.0, in the subroutine gener_pseudo
(atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm =
.true., the PS-WF should be computed with the subroutine compute_phi_tm
(atomic/src/compute_phi_tm.f90). There is an input variable lnc2paw, which
is .false. by default. I think that it tells whether the PAW dataset is
generate from the NC PS-WF, but I think it's still not documented. This
issue has recently been discussed in this forum at

https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html

I think you can follow this thread or try to set lnc2paw = .true.. I have
never tried it.

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso 
wrote:

> If I set the variable lpaw=.false. then I have a USPP, which I have not
> tested yet. Could you explain why lpaw=.true. in this case brings me a zero
> bmatrix?
> Thanks a lot.
>
> On 2 June 2017 at 20:56, Ary Junior  wrote:
>
>> Hi,
>>
>> Without any information about your USPP, I think that something is wrong
>> with the B_ij matrix. Its inverse is necessary to construct the projectors.
>> Look for the string "The bmat matrix" in your output file and check whether
>> the matrix makes sense for you. What about the rcut, rcutus and reference
>> energies of additional projectors?
>>
>> Ary Ferreira
>>
>> FAPESP postdoctoral fellow
>> UFSCar - Brazil
>>
>>
>> On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso 
>> wrote:
>>
>>> Dear QE users,
>>>
>>> I have tried to generate a pseudo potential, fully relativistic, for Co.
>>> Unfortunately I got the following error, which might be a bug. Does
>>> anyone know what could possibly be wrong?
>>>
>>>  %%%
>>> %%%
>>>  Error in routine invmat (1):
>>>  error in DGETRF
>>>  %%%
>>> %%%
>>>
>>> Thank you all in advance.
>>>
>>> --
>>> Ricardo Afonso
>>> Student of Magnetism and Superconductivity Group
>>> Federal University of Sao Carlos
>>>
>>> ___
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
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>>
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>>
>
>
>
> --
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> Student of Magnetism and Superconductivity Group
> Federal University of Sao Carlos
>
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Re: [Pw_forum] Error by generating pseudopotential

[Ary Junior]

Hi,

Without any information about your USPP, I think that something is wrong
with the B_ij matrix. Its inverse is necessary to construct the projectors.
Look for the string "The bmat matrix" in your output file and check whether
the matrix makes sense for you. What about the rcut, rcutus and reference
energies of additional projectors?

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso 
wrote:

> Dear QE users,
>
> I have tried to generate a pseudo potential, fully relativistic, for Co.
> Unfortunately I got the following error, which might be a bug. Does anyone
> know what could possibly be wrong?
>
>  %%%
> %%%
>  Error in routine invmat (1):
>  error in DGETRF
>  %%%
> %%%
>
> Thank you all in advance.
>
> --
> Ricardo Afonso
> Student of Magnetism and Superconductivity Group
> Federal University of Sao Carlos
>
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Re: [Pw_forum] band-structure calculations in slab-vacuum geometry: how to find the "surface k-path"?

[Ary Junior]

Hi,

If you want to compare the band structures of two different supercells, I
think you can consider the high symmetry points of the respective lattice
systems, as usual. If your slab is orthorhombic, a path

gamma X U Z gamma U R Y gamma

should be enough. See also

https://en.wikipedia.org/wiki/Brillouin_zone#Orthorhombic_la
ttice_system_ORC.281.29.2C_ORCC.281.29.2C_ORCI.281.29.2C_ORCF.283.29

Now, if your intention is discuss some localized electronic states over the
surface, I think that a projected density of states would be more
appropriated. It is not clear to me what you meant by "slab geometry", but
momentum is not precisely defined for small regions in the real space of
your system.

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Sat, Apr 29, 2017 at 4:43 AM, Christoph Wolf(신소재공학과) <
chw...@postech.ac.kr> wrote:

> Dear all!
>
>
>
> I have come across an impasse  and I am hoping for some stimulating input…
>
>
>
> I work on CsPbBr3 (cubic unit cell, a=5.6 A). I construct a  vacuum
> (5L)-slab (7L)-vacuum (5L) (L=layer numbers in multiple of the lattice
> constant in z-direction) symmetric slab (exposing the 100 CsBr terminated
> surface) and calculate the SCF/NSCF after a relax run. During relaxing the
> surface layer moves slightly “into the vacuum”, by ~5% (d12) and the next
> layer moves  slightly inwards by ~2% (d23). Pp.x gives nice electron
> density surfaces and potentials (plot_num=0,11);
>
>
>
> Now I wanted to plot the band-structure to investigate the influence of
> slab geometry on the band-structure but I am (shameful!) not sure how to
> define the k-path in order to get a “surface” band-structure. Frankly
> speaking, I am not entirely sure that would be even physically meaningful,
> but I have seen similar calculations for other slab geometries  (e.g.
> https://arxiv.org/pdf/1609.09262.pdf).
>
>
>
> I attached the input file to the nscf calculation (i.e. after the relax
> run) to illustrate the geometry, any help is greatly appreciated!
>
>
>
> Yours,
>
> Chris
>
>
>
> Postech University
>
> Materials Science and Engineering
>
> Pohang, ROK
>
>
>
>
>
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Re: [Pw_forum] How simulate atoms of same element with different oxidation number in compounds?

[Ary Junior]

Hi,

Search for "constrained DFT" and you will find some documents that would be
useful for you, like this one

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

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez 
wrote:

> Dear,
>
> I'm interested in simulate metal oxide that has two different valence
> state (oxidation number) in the same compound.
>
> For example:
>
> Is well-known from experimental results that spinel compounds have Mn ions
> with valence +3 and +4, LiMn3+Mn4+O4.
>
> How can I simulate this behavior in QE?
>
> And also, How can I post-process the two atoms like were different?
>
> Thank in Advance!
>
>
> 
> --
> Sincerely,
>
> Máximo Ramírez
> Research Assistant
> Nanotechnology Laboratory, INTEC
> Santo Domingo, Dominican Republic
>
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Re: [Pw_forum] DOS with HSE

[Ary Junior]

Hi Adnan,

You can use the eigenstates and eigenvalues from the 'scf' task.

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil


On Thu, Oct 20, 2016 at 6:18 PM, Muhammad Adnan Saqlain <
saql...@bilkent.edu.tr> wrote:

> Dear Q-E users and developers
>
> Can any one explain me how can I do DOS calculations with HSE
> functional? According to QE notes, it is not possible to do nscf with
> hybrid functional. How can then do DOS calculations with hybrid
> functionals? any help will be highly appreciated.
>
> Adnan
>
> Bilkent Uni. Ankara
>
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> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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[Pw_forum] Two Fermi energies

[Ary Junior]

Please,

I'm using the variable starting_magnetization(#) instead of
tot_magnetization in a spin-polarized calculation (nspin = 2), with
smearing and degauss > 0.0 (lgauss is .true.)... The result is that for
some starting magnetization values, there are more bands occupied with spin
up than spin down, with partial occupations at the top of the valence
band... In that case, I was expecting to see the values of the variables
ef_up and ef_dw in the output, instead of only the value of the variable
ef...

My question is: why in the file PW/src/input.f90 the variable
two_fermi_energies is .true. only if tot_magnetization /= -1._DP? In the
calculation described above, the subroutine weights (PW/src/weights.f90)
calls the subroutine gweights (PW/src/gweights.f90) only once, and the
variable ef is set with the bisection method implemented in the file
PW/src/efermig.f90 Shouldn't it call gweights twice for ef_up and ef_dw?

Thank you very much!

Ary Ferreira

CNPq postdoctoral fellow
TU München

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[Pw_forum] xml_recover problem with phonon (ph.x) restart job

[Ary Junior]

Sorry,

I have just found the answer in the INPUT_PH.html doc file... Sorry
for the precipitation
in send a message to the forum...


On Wed, Apr 23, 2014 at 1:34 PM, Ary Junior  wrote:

> Dear Fabio,
>
> I'm facing some issues in recovering phonons calculations and I have just
> found your message here in the forum. Please, could you clarify me what did
> you mean with "split my phonon calculations into several smaller parts"?
>
> Thank you very much!
>
> Ary Rodrigues Ferreira Junior
> Universidade Federal de Juiz de Fora - MG - Brasil
>
> On Mon, Nov 8, 2010 at 9:56 AM,  wrote:
>
>>  When that happens to me on cineca, removing all the temporary files on
>> scratch except the "_phprefix.phsave" directory usually works for me, as
>> suggested on the manual for phonon calculations.
>>
>> "This mechanism allows:
>>
>>  1) To recover part of the ph.x calculation even if the recover file
>> or files are corrupted. You just remove the _phprefix.recover
>> files from the tmp_dir directory. You can also remove all the _ph
>> files and keep only the _phprefix.phsave directory.
>> "
>>  But I have to admit that, nowadys, in order to avoid this error, I
>> always split my phonon calculations into several smaller parts that can run
>> in the time limit allowed by cineca.
>>
>> I hope it helps.
>>
>> Fabio Negreiros Ribeiro
>> IPCF - CNR, Pisa - Italy
>>
>>  -Original Message-
>> From: Omololu Akin-Ojo 
>> To: pw_forum at pwscf.org
>> Sent: Mon, Nov 8, 2010 8:53 am
>> Subject: [Pw_forum] xml_recover problem with phonon (ph.x) restart job
>>
>>  Ciao tutti,
>>
>>
>>
>>
>> I am trying to re-start a phonon calculation job on an sp6 machine (CINECA) 
>> but I got the following error:
>>
>>
>>
>>
>> cannot open xml_recover file for writing
>>
>>
>>
>> This error was reported in the past (see following link). Does anyone
>> know how to quickly fix this problem?
>> Alternatively, does anyone know where I can get version 4.05 of
>> Quantum-Espresso? The poster of the message below said the restart works
>> for version 4.05.
>> http://qe-forge.org/tracker/?func=detail&atid=133&aid=27&group_id=10
>>
>> Vi ringrazio.
>>
>> Omololu
>> ICTP, Italy.
>>
>> --
>> * Seek GOD! *
>>
>> ___
>>
>>
>> Pw_forum mailing list
>>
>> Pw_forum at pwscf.org
>>
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> ___
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
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[Pw_forum] xml_recover problem with phonon (ph.x) restart job

[Ary Junior]

Dear Fabio,

I'm facing some issues in recovering phonons calculations and I have just
found your message here in the forum. Please, could you clarify me what did
you mean with "split my phonon calculations into several smaller parts"?

Thank you very much!

Ary Rodrigues Ferreira Junior
Universidade Federal de Juiz de Fora - MG - Brasil

On Mon, Nov 8, 2010 at 9:56 AM,  wrote:

>  When that happens to me on cineca, removing all the temporary files on
> scratch except the "_phprefix.phsave" directory usually works for me, as
> suggested on the manual for phonon calculations.
>
> "This mechanism allows:
>
>  1) To recover part of the ph.x calculation even if the recover file
> or files are corrupted. You just remove the _phprefix.recover
> files from the tmp_dir directory. You can also remove all the _ph
> files and keep only the _phprefix.phsave directory.
> "
>  But I have to admit that, nowadys, in order to avoid this error, I
> always split my phonon calculations into several smaller parts that can run
> in the time limit allowed by cineca.
>
> I hope it helps.
>
> Fabio Negreiros Ribeiro
> IPCF - CNR, Pisa - Italy
>
>  -Original Message-
> From: Omololu Akin-Ojo 
> To: pw_forum at pwscf.org
> Sent: Mon, Nov 8, 2010 8:53 am
> Subject: [Pw_forum] xml_recover problem with phonon (ph.x) restart job
>
>  Ciao tutti,
>
>
>
>
> I am trying to re-start a phonon calculation job on an sp6 machine (CINECA) 
> but I got the following error:
>
>
>
>
> cannot open xml_recover file for writing
>
>
>
> This error was reported in the past (see following link). Does anyone know
> how to quickly fix this problem?
> Alternatively, does anyone know where I can get version 4.05 of
> Quantum-Espresso? The poster of the message below said the restart works
> for version 4.05.
> http://qe-forge.org/tracker/?func=detail&atid=133&aid=27&group_id=10
>
> Vi ringrazio.
>
> Omololu
> ICTP, Italy.
>
> --
> * Seek GOD! *
>
> ___
>
>
> Pw_forum mailing list
>
> Pw_forum at pwscf.org
>
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ___
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> Pw_forum at pwscf.org
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>
>


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[Pw_forum] Mo pseudopotential

[Ary Junior]

tion: is my procedure described above wrong? Study and understand
the generation of PSPs is not easy for me and I'm trying to learn it
grounded in some textbooks as well as some documents spread on the internet
and of course the input files provided in the pslibrary project. But this
PBE USPP for molybdenum made me a little bit confused. I tested both in a
MoS2 unit cell with PBE-D and the cell volume as well as the interatomic
distances are fine if compared with the experiments, with differences lower
than 3%... One more question: how can I improve the result for the Mo4+ and
Mo6+ ionized states?

Thank you very much!

Ary Junior

Doctoral Student
Chemistry Department
Universidade Federal de Juiz de Fora - MG - Brasil

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[Pw_forum] revPBE pseudo potentials

[Ary Junior]

Hi,

You can start from the pslibrary project (
http://qe-forge.org/gf/project/pslibrary/ )...

Ary Junior

Universidade Federal de Juiz de Fora - Brazil

On Thu, Sep 20, 2012 at 10:39 AM, Violeta Iancu  wrote:

>
>  Dear All,
>
>  We are trying to calculate a weakly adsorbed molecule on a metallic
> substrate using a vdW-DF functional.  Does anyone know where to find the
> revPBE pseudo potentials?
>
>  Thank you very much,
>
>  Violeta
>
>
>  Violeta Iancu
>  Laboratory of Solid-State Physics and Magnetism
> Katholieke Universiteit Leuven
> Celestijnenlaan 200 D, B-3001 Leuven, Belgium
>
>
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


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[Pw_forum] vdw-df2

[Ary Junior]

Hi, everything is ok in Modules/funct.f90 from QE-4.3.2. There is a typo in
the comment.

   else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2
   call set_dft_value (iexch, 0)
   call set_dft_value (icorr, 4)
   call set_dft_value (igcx, 13)
   call set_dft_value (igcc, 0)
   call set_dft_value (inlc, 2)
   dft_defined = .true.

else if ('VDW-DF' .EQ. TRIM(dftout)) then
! Special case vdW-DF
   call set_dft_value (iexch, 1)
   call set_dft_value (icorr, 4)
   call set_dft_value (igcx, 4)
   call set_dft_value (igcc, 0)
   call set_dft_value (inlc, 1)
   dft_defined = .true.

All the best,

Ary Junior

Universidade Federal de Juiz de Fora - Brasil

On Wed, Aug 29, 2012 at 10:10 PM, florence liu wrote:

> Dear all,
> i have been looking through the file Modules/funct.f90 and i have found
> something which confuses me a little.
> according to the file the vdw-df2 functional is "defined" as
> "sla+pw+rpb+vdw2". however the corresponding reference (Lee et al., Phys.
> Rev. B 82, 081101 (2010)) mentions that the the revPBE exchange is replaced
> by the PW86 exchange. Doesn't that mean that the vdw-df2 should rather be
> "nox+pw+rw86+vdw2" ? or am i totally wrong?
>
> best wishes,
>
> florence
>
> TU Munich
>
>
>
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[Pw_forum] Questions about pseudopotential generation.

[Ary Junior]

Hi Daniel,

Take a look at http://www.quantum-espresso.org/input-syntax/INPUT_LD1.htmland
also check a very recent post ([Pw_forum]
about PWscf PP generation) answered by Emine Kucukbenli in this forum.

Best,

--
Ary Rodrigues Ferreira Junior
Universidade Federal de Juiz de Fora
Departamento de Qu?mica

On Wed, Sep 21, 2011 at 7:23 PM, Daniel Lima  wrote:

>  Dear All,
>
>
>
> My name is Daniel Aguiar and I?m a begginer in "pseudopotential generation
> art".
>
> My PhD thesis is about organic molecules solid state NMR GIPAW
> calculations and in QE website gipaw pseudopotentials are limited. So, I?m
> trying build my own pseudopotentials.
>
> I?m following the classical Silicon example (
> http://www.fisica.uniud.it/~giannozz/Corsi/MetNum/LectureNotes/metnum-ex2.pdf 
> and
> http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf) and some aspects of the
> tutorials/exercises are not clear for me.
>
>
>
> 1) A typical value to logarithmic derivative  is the midpoint of a typical
> bonding, or the ionic/covalent radii. The chemical bonding is variable to
> organic molecules, so my choice is the ionic radius of Silicon. However the
> example value to rlderiv is 2.1, but the silicon is 1.11 ?. How it works?
>
>
>
> 2) How can I get a razoable value to logarithimic derivative energy
> parameters ( eminld, emaxld and deld)?. In example the values are
> eminld=-11.0, emaxld=2.0 and deld=0.01d0, but I think that for other atoms
> these values can change for a good pseudopotential generation.
>
>
>
> 3) In last lines, there is a list of informations about the pseudization.
> In this input section, I can?t understand the third column significance.
> What this numbers means?
>
>
>
> 4) The matching radii  for s, p and d silicon orbitals is 2.4. How can I
> calculate the matching radii for other atoms? Anyone have some reference
> to do this?
>
>
>
> Sorry if my question sounds stupid,
>
>
>
> Thanks in advance,
>
>
>
> --
> Daniel Lima Marques de Aguiar
> Universidade Federal do Rio de Janeiro / Centro de Tecnologia
> Instituto de Qu?mica
> Programa de P?s Gradua??o em Qu?mica
> Laborat?rio de Resson?ncia Magn?tica Nuclear - Salas 605/608/614
>
> ___
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>
>


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[Pw_forum] Bader and LOwdin analysis

[Ary Junior]

Hi, for Bader Analysis take a look at http://theory.cm.utexas.edu/bader/ ...
Before you need run pp.x to generate a .cube file...

[]s

Ary Junior

On Tue, May 11, 2010 at 3:36 PM, Giuseppe Mattioli <
giuseppe.mattioli at mlib.ism.cnr.it> wrote:

> dear Mohnish
> projwfc.x performs Lowdin analysis
>
> Giuseppe
>
> On Tuesday 11 May 2010 07:35:00 mohnish pandey wrote:
> > Dear QE users,
> > I want to do Bader and Lowdin analysis for
> thin
> > films of some materials. I was searching for some module in QE for the
> same
> > but I did'nt get it. Can somebody please tell me how can I do that
> analysis
> > using QE.
> > Thanks a lot in advance,
>
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00016 - Monterotondo Stazione (RM)
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
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Grupo de F?sico-Qu?mica de S?lidos e Interfaces
Departamento de Qu?mica
Universidade Federal de Juiz de Fora
CEP 36036-330 Juiz de Fora - MG -Brazil
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[Pw_forum] GIPAW

[Ary Junior]

Hi, I can't extract two files from that tutorial:
gipaw_day2.tgz<http://www.tcm.phy.cam.ac.uk/%7Ejry20/gipaw/gipaw_day2.tgz>and
gipaw_day3.tgz <http://www.tcm.phy.cam.ac.uk/%7Ejry20/gipaw/gipaw_day3.tgz>.
The other files were extracted normally.

Thank you very much!

--
Ary Junior
Universidade Federal de Juiz de Fora
Juiz de Fora - Minas Gerais - Brasil

On Tue, Mar 16, 2010 at 3:29 PM,  wrote:

> For those who are interested in GIPAW, the past tutorial (held in
> zurich at the CECAM, 2009), is available at
> http://www.gipaw.net/work.html.
>
> Thanks Jonathan Yates!
>
> bests
>
> Layla
>
> --
> Dr. L. Martin-Samos
> tel. +39 040 3787 429
> CNR-DEMOCRITOS and
> International School for Advanced Studies (ISAS-SISSA)
> via Beirut 2-4
> 34151 Trieste Italy
>
> 
> This message was sent using IMP, the Internet Messaging Program.
>
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[Pw_forum] Relax calculation not converging

[Ary Junior]

Did you make any convergence tests for ecut? The set of PW that you are
using is enough? And about your k-points sample?

[]

Ary Junior

On Fri, Oct 9, 2009 at 7:38 AM, Mighfar Imam  wrote:

> Convergence might be slow or oscillatory, try changing mixing beta.
>
> mighfar imam
> JNCASR, B'lore.
> India.
>
>
> Dimpy Sharma
> >
> > Hi Quantum espresso users,
> >
> > I have been trying to perform a relax calculation in my system with 99
> > atoms (semiconductor system) and I am running my calculation in 48
> > processors. The calculation has finished 3 scf steps and finished 100
> > iterations, but after this it stops and it is showing me the following
> > message .
> > ' convergence NOT achieved after 100 iterations: stopping'
> >
> > I have restart my calculation, still I got the same error message after
> > 100 iteration steps.
> >
> > Can any body give me any suggestion?
> >
> > Thanks
> >
> > Dimpy
> > ___
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
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[Pw_forum] convergence test for chromium

[Ary Junior]

Hi Lorenzo, I did exactly what you said and I got the same convergence chart
on both tests... I'm working with g-alumina and ultrasoft pp... My first
convergence test suggested an ecutwfc value between 50Ry-70Ry... Then I used
ecutrho = 280Ry for the second test... It means that I can use ecutrho =
4*ecutwfc, right?

[]s

Ary Junior

On Wed, Sep 30, 2009 at 1:00 PM, Lorenzo Paulatto  wrote:

> In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu
>  ha scritto:
>
> > Dear all
> > I did convergence tests for chromium. The ecut value i obtained for
> > energy converged to 1mRyd is 60Ryd! which i believe is very high for an
> > Ultra Soft PP can somebody tell me if i am doing something wrong. Given
> > below are my
> > sample input file and ecut vs total energy.
>
> Dear Udayagiri,
> what about the cutoff for charge density?
> One good procedure to find a nicely converged cutoff is to increase
> ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce
> ecutwfc keeping ecutrho fixed.
>
> Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc
>
> best regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> ___
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[Pw_forum] wrong record length

[Ary Junior]

Please, recently I posted a question about an error returned when I run
ph.x... I use ph.x with many other structures but with one in particular
ph.x stop and return:

%%
 task # 0
 from diropn : error # 3
 wrong record length
%%

By PW/diropn.f90 code inspection, the error occours because the unf_recl
variable value is negative... I wrote the value of the variables responsible
for this negative value like this:

...
  write(stdout,*)'the extension value is ',extension
...
  !
  !  the unit for record length is unfortunately machine-dependent
  !
  unf_recl = DIRECT_IO_FACTOR * recl
  write(stdout,*)'the DIRECT_IO_FACTOR value is ',DIRECT_IO_FACTOR
  write(stdout,*)'the recl value is ',recl
  write(stdout,*)'the unf_recl value is ',unf_recl
  if (unf_recl <= 0) call errore ('diropn', 'wrong record length', 3)
...

After this change the last lines of my ph.out file is:

...
 Representation   292  1 modes - To be done

 Representation   293  1 modes - To be done

 Representation   294  1 modes - To be done
the extension value is wfc
the DIRECT_IO_FACTOR value is8
the recl value is 41634666
the unf_recl value is333077328
the extension value is bar
the DIRECT_IO_FACTOR value is8
the recl value is 41634666
the unf_recl value is333077328
the extension value is dwf
the DIRECT_IO_FACTOR value is8
the recl value is 41634666
the unf_recl value is333077328
the extension value is prd
the DIRECT_IO_FACTOR value is8
the recl value is  5184000
the unf_recl value is 41472000
the extension value is com
the DIRECT_IO_FACTOR value is8
the recl value is 41634666
the unf_recl value is333077328
the extension value is dvkb3
the DIRECT_IO_FACTOR value is8
the recl value is355119210
the unf_recl value is  -1454013616

%
 from diropn : error # 3
 wrong record length
%

 stopping ...

Well, as already discussed in this list, the problem can be related to the
default 32 bits integer size when I compile PWscf with ifort... then I'm
compiling PWscf with MPI support and if I set FFLAGS in my make.sys like
this:

FFLAGS = -i8 -integer-size 64 -O2 -assume byterecl -xHost

I get the error when I run any calculation with ph.x or pw.x:

*** error in Message Passing (mp) module ***
*** error msg:
*** error code:  8066
[xeonquad02:24463] MPI_ABORT invoked on rank 0 in communicator
MPI_COMM_WORLD with errorcode 8066

Please, anybody can help me? If I compile with FFLAGS without "-i8
-integer-size 64" pw.x and ph.x run ok.

Thank you very much!!!

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[Pw_forum] Error after compile with -i8 ifort option

[Ary Junior]

Hi, if I compile espresso-4.0.4 with ifort and -i8 option I get the error:

 Program PWSCF v.4.0.4  starts ...
 Today is  2Jun2009 at 14:46: 4

 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

 %%%

from invmat : error #**
 error in DGETRF
 %%%
 stopping ...

I've take a look in ESPRESSO_HOME/flib/invmat.f90 but the error don't say
much.

Thank you very much!

Ary Junior
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[Pw_forum] Problems with phonon calculation

[Ary Junior]

Hi Mateus, it works!!! Thank you very much!!!

Ary Junior

On Wed, Feb 11, 2009 at 2:10 PM, MATEUS JOS? FERNANDES MARTINS <
mjfmartins at ice.ufjf.br> wrote:

> Ary,
>
> Your scf calculation is configured with the variable "nosym = . false ".
> Change, set true.
>
> Mateus.
>
> 2009/2/10 Ary Junior 
>
>> Hello,
>>
>> I have a very large system and I must do a phonon calculation. This
>> calculation takes months, so I want to do with only few atoms. But the
>> variable nat_todo seems to not work. When I enable the variable for a little
>> system, it only makes the calculation ph.x to the atoms that I ask, but with
>> my system of interest, no matter if I insert nat_todo, nrapp or maxirr, it
>> continues making 3*n representations.
>>
>> Thanks very much!
>>
>> ___
>> 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
>
>
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[Pw_forum] Problems with phonon calculation

[Ary Junior]

Hello,

I have a very large system and I must do a phonon calculation. This
calculation takes months, so I want to do with only few atoms. But the
variable nat_todo seems to not work. When I enable the variable for a little
system, it only makes the calculation ph.x to the atoms that I ask, but with
my system of interest, no matter if I insert nat_todo, nrapp or maxirr, it
continues making 3*n representations.

Thanks very much!
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[Pw_forum] Fortran 77 compiler cannot create executables

[Ary Junior]

Please, I'm trying to compile the PWscf v.4.0cvs with the Intel Fortran
Compiler and MKL. When I do:

export PATH=/opt/intel/cc/10.1.008/bin:$PATH
export PATH=/opt/intel/fc/10.1.008/bin:$PATH
export LDFLAGS="-i-static -openmp"
export BLAS_LIBS="-L/opt/intel/mkl/10.0.1.014/lib/em64t/ -lmkl_em64t"
export FFT_LIBS=-lessl
./configure

I get:

checking build system type... x86_64-unknown-linux-gnu
checking architecture... amd64
checking for ifort... ifort
checking for Fortran 77 compiler default output file name... configure:
error: Fortran 77 compiler cannot create executables
See `config.log' for more details.

The relevant config.log content is:

...
configure:1665: ifort -V &5
Intel(R) Fortran Compiler for applications running on IA-32, Version 10.1
Build 20070913 Package ID: l_fc_p_10.1.008
Copyright (C) 1985-2007 Intel Corporation.  All rights reserved.
FOR NON-COMMERCIAL USE ONLY

configure:1668: $? = 0
configure:1682: checking for Fortran 77 compiler default output file name
configure:1685: ifort  -i-static -openmp conftest.f  >&5
ld: skipping incompatible /usr/lib/libm.so when searching for -lm
ld: skipping incompatible /usr/lib/libm.a when searching for -lm
ld: skipping incompatible /usr/bin/../lib/libm.so when searching for -lm
ld: skipping incompatible /usr/bin/../lib/libm.a when searching for -lm
ld: skipping incompatible /usr/lib/libm.so when searching for -lm
ld: skipping incompatible /usr/lib/libm.a when searching for -lm
ld: cannot find -lm
configure:1688: $? = 1
configure: failed program was:
|   program main
|
|   end
configure:1727: error: Fortran 77 compiler cannot create executables
See `config.log' for more details.
...

I'm using Degian 4.0 and the Linux 2.6.18-6-amd64. Anybody can help me?


Thanks very much!!!

Ary Junior
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[Pw_forum] GIPAW compilation

[Ary Junior]

Hi, Im trying to compile GIPAW with Intel Fortran Compiler. Before it I do:

export PATH=/opt/intel/fc/10.1.008/bin:$PATH

And when I execute the make commad, after many steps i get the error:

/usr/bin/ld.real: cannot find -lessl
make: *** [gipaw.x] Error 1

Anybody can help me?

Thanks very much!!!
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[Pw_forum] XCrySDen question

[Ary Junior]

Hi, when I try:

xcrysden --pwi input.pw.inp

I get an error. I've checked my "xcrys_tmp/" directory and the "
pwi2xsf.xsf_out" for the structure was generated, but the "
pwi2xsf.xsf_out.raw" was not... Anybody can help me? The error is:

Running on platform: unix
Executing: /opt/XCrySDen-1.4.1bin-static/bin/ftnunit

*** the hardware does not support the stereo ***

TEXT-WIDGET: .a1.f1.t
Executing: sh /opt/XCrySDen-1.4.1bin-static/scripts/pwi2xsf.sh
/home/aryjr/DFT-GFQSI-ARY/Praticas/semicondutores/si-modelo.pw.inp
Error in startup script: error opening files:
~/xcrys_tmp/xc_4618/pwi2xsf.xsf_out and
~/xcrys_tmp/xc_4618/pwi2xsf.xsf_out.raw
while executing
"exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw 3"
("eval" body line 1)
invoked from within
"eval {exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw}
$xcMisc(reduce_to)"
(procedure "xsfOpen" line 26)
invoked from within
"xsfOpen $program_output .mesa"
(procedure "openExtStruct" line 183)
invoked from within
"openExtStruct 3 crystal external  [list sh
$system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf.xsf_out  {PWSCF Input File}
ANGS  -file $filedir  -preset pwIn..."
invoked from within
"if [file exists $filedir] {
# pop-up Viewer
ViewMol .
openExtStruct 3 crystal external  [list sh
$system(TOPDIR)/scripts/pwi2xsf.sh]  pwi2xsf..."
("--pwi" arm line 2)
invoked from within
"switch -glob -- $tag {
"-a" -
"--attrib*" {
set load_attributes 1
set file_attributes $filedir
}

"--xsf" -
"--xcr..."
(procedure "parseComLinArg" line 44)
invoked from within
"parseComLinArg [lrange $argv 2 end]"
invoked from within
"if { [llength $argv] > 2 } {
parseComLinArg [lrange $argv 2 end]
} else {
ViewMol .
}"
(file "/opt/XCrySDen-1.4.1bin-static/Tcl/xcInit.tcl" line 532)

Thanks very much!!!

Ary Junior
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[Pw_forum] Crystal coordinates output

[Ary Junior]

Hi! I'm having a problem with PWSCF v.3.2.2... when I run a calculation with
a hexagonal structure without optimization, the crystall coordinates in
output file aren't the same as the input file... when I open both on
XCrysden I check this...  I've found the thread
http://www.democritos.it/pipermail/pw_forum/2003-November/000705.html , but
this can't solve my problem My output_tau.f90 source file has been
fixed...

Thanks very much!!!
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