Re: [QE-users] Error in routine davcio at beginning of phonon calculation

[nate szymanski]

Update: Upon further investigation, this error arose due to the inclusion
of the electron_phonon tag, which should not be added until after an
initial phonon run has been completed.

On Tue, Apr 9, 2019 at 1:28 PM nate szymanski  wrote:

> Hello,
>
> Upon attempting to run ph.x to compute the phonon dipsersions of a
> compound (ScC), I am running into the following error very early in the
> calculation:
>
> Error in routine davcio (27):
> error while reading from file "./_ph0/ScC.q_1/ScC.dv1"
>
> When I check the file "ScC.dv1", I notice that it is completely empty.
> However, I can't seem to figure out why this is, as everything in the
> output seems completely normal.
>
> My input file for ph.x is as follows:
>
> 
>   prefix='ScC',
>   ldisp=.true.,
>   fildyn='dyn',
>   nq1=8,
>   nq2=8,
>   nq3=8,
>   tr2_ph=1.0d-12,
>   alpha_mix(1)=0.6,
>   lshift_q = .true.,
>   fildvscf='dv',
>   fildrho = 'drho',
>   electron_phonon='lambda_tetra'
> /
>
> This run is performed after completing a well-converged self-consistent
> calculation in the same folder.
>
> Any help would be appreciated.
>
> Sincerely,
> Nathan
>
>
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Re: [QE-users] Compilation on a server ends with error 1

[Giovanni Pizzi]

Dear Fabio,
Quantum ESPRESSO automatically downloads Wannier90 and prepares a make.inc file 
inside the folder it creates.
In there, you can change the variables defining the compilers to use.
Before recompiling, I suggest to do a ‘make clean’ inside the Wannier90 folder 
to remove old compiled objects, if any.

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi



On 9 Apr 2019, at 18:39, Paolo Giannozzi 
mailto:p.gianno...@gmail.com>> wrote:

Wannier90 uses its own build system, so you will have to figure out what has to 
be changed there

Paoo

On Tue, Apr 9, 2019 at 5:59 PM Fabio Costa 
mailto:fabiocos...@hotmail.com>> wrote:
Dear Pietro

Thank you very much for your help so far, things are starting to work out. Your 
guess was actually right, and the mpif90 was using the old version. After a few 
attempts, The installation was successful, and now I have both mpif90 and 
gfortran v-5.4 .

I still need to indicate the path of these updated executables when compiling 
QE, so Im starting with the command "./configure 
MPIF90=/home/fabio/local/bin/mpif90 F90=/home/fabio/local/bin/gfortran ". This 
step runs successfully, but when making pw, but eventually it stops with a 
fatal error warning, about some fox module that could not be opened because it 
was created with a different GNU fortran version. At this point I found out 
that inside make.inc, the path I provided to mpif90 was accurate, but F90 
contained only gfortran, which I think would link to the native (not-updated) 
executable. To correct this, I added to F90 the path to the updated executable. 
After this change, the make pw, ph and w90 finish successfully, and after some 
quick tests, it seems that the executables are running as expected (no more 
segmentation faults).

Unfortunately, when I try to make epw, the fatal error happens again 
(https://imgur.com/ukHDZYc). This should be happening because something was 
compiled with the old gfortran, even when I manually changed the MPIF90 and F90 
to link to the updated versions. Do you have any insights on what could have 
went wrong?

Thanks for the assistance

Fábio Costa
 MSc student in physics
 Federal University of Bahia, Brazil


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--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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[QE-users] Error in routine davcio at beginning of phonon calculation

[nate szymanski]

Hello,

Upon attempting to run ph.x to compute the phonon dipsersions of a compound
(ScC), I am running into the following error very early in the calculation:

Error in routine davcio (27):
error while reading from file "./_ph0/ScC.q_1/ScC.dv1"

When I check the file "ScC.dv1", I notice that it is completely empty.
However, I can't seem to figure out why this is, as everything in the
output seems completely normal.

My input file for ph.x is as follows:


  prefix='ScC',
  ldisp=.true.,
  fildyn='dyn',
  nq1=8,
  nq2=8,
  nq3=8,
  tr2_ph=1.0d-12,
  alpha_mix(1)=0.6,
  lshift_q = .true.,
  fildvscf='dv',
  fildrho = 'drho',
  electron_phonon='lambda_tetra'
/

This run is performed after completing a well-converged self-consistent
calculation in the same folder.

Any help would be appreciated.

Sincerely,
Nathan
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Re: [QE-users] Compilation on a server ends with error 1

[Paolo Giannozzi]

Wannier90 uses its own build system, so you will have to figure out what
has to be changed there

Paoo

On Tue, Apr 9, 2019 at 5:59 PM Fabio Costa  wrote:

> Dear Pietro
>
> Thank you very much for your help so far, things are starting to work out.
> Your guess was actually right, and the mpif90 was using the old version.
> After a few attempts, The installation was successful, and now I have both
> mpif90 and gfortran v-5.4 .
>
> I still need to indicate the path of these updated executables when
> compiling QE, so Im starting with the command "./configure
> MPIF90=/home/fabio/local/bin/mpif90 F90=/home/fabio/local/bin/gfortran ".
> This step runs successfully, but when making pw, but eventually it stops
> with a fatal error warning, about some fox module that could not be opened
> because it was created with a different GNU fortran version. At this point
> I found out that inside make.inc, the path I provided to mpif90 was
> accurate, but F90 contained only gfortran, which I think would link to the
> native (not-updated) executable. To correct this, I added to F90 the path
> to the updated executable. After this change, the make pw, ph and w90
> finish successfully, and after some quick tests, it seems that the
> executables are running as expected (no more segmentation faults).
>
> Unfortunately, when I try to make epw, the fatal error happens again (
> https://imgur.com/ukHDZYc). This should be happening because something
> was compiled with the old gfortran, even when I manually changed the MPIF90
> and F90 to link to the updated versions. Do you have any insights on what
> could have went wrong?
>
> Thanks for the assistance
>
> Fábio Costa
>  MSc student in physics
>  Federal University of Bahia, Brazil
>
>
>
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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: [QE-users] Compilation on a server ends with error 1

[Fabio Costa]

Dear Pietro

Thank you very much for your help so far, things are starting to work out. Your 
guess was actually right, and the mpif90 was using the old version. After a few 
attempts, The installation was successful, and now I have both mpif90 and 
gfortran v-5.4 .

I still need to indicate the path of these updated executables when compiling 
QE, so Im starting with the command "./configure 
MPIF90=/home/fabio/local/bin/mpif90 F90=/home/fabio/local/bin/gfortran ". This 
step runs successfully, but when making pw, but eventually it stops with a 
fatal error warning, about some fox module that could not be opened because it 
was created with a different GNU fortran version. At this point I found out 
that inside make.inc, the path I provided to mpif90 was accurate, but F90 
contained only gfortran, which I think would link to the native (not-updated) 
executable. To correct this, I added to F90 the path to the updated executable. 
After this change, the make pw, ph and w90 finish successfully, and after some 
quick tests, it seems that the executables are running as expected (no more 
segmentation faults).

Unfortunately, when I try to make epw, the fatal error happens again 
(https://imgur.com/ukHDZYc). This should be happening because something was 
compiled with the old gfortran, even when I manually changed the MPIF90 and F90 
to link to the updated versions. Do you have any insights on what could have 
went wrong?

Thanks for the assistance

Fábio Costa
 MSc student in physics
 Federal University of Bahia, Brazil


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Re: [QE-users] vc-relax for orthorhombic systems

[Davide Ceresoli]

to everybody:
3 days in a row I was testing everything that my imagination allowed to and came 
up to a conclusion that with soft materials, with orthorhombic cells of > 20 
atoms there are TOO many degrees of freedom to expect vc-relax to give good 
numbers for cell parameters.
Within the same third decimal digit in total energy (-.xxX Ry) one might 
came to slightly(?!) different cells depending on starting points and general 
logic of relaxation (say, you start from orthorhombic space group doing relax 
and for a corresponding ibrav continue with vc-relax Or you start from the 
closest tetragonal space group and continue with xyz vc-relax).
I will also do a few variable-cell NEB (coupled with QE for ab initio part) 
between the orthorhombic and tetragonal systems, maybe it will help me more to 
better understand the problem.


PS I have a full right to be wrong I am learning and will be thankful for any 
feedback ;-)

Dear Alex,
we made this experiment: we created 10 initial configuration by randomizing
the lattice spacings by 5% and we performed very tight vc-relax-ations.
Then we took the average lattice spacings and angles with their standard
deviations. For a typical orthorhombic perovskite with 20 atoms, we got
+/-0.007 angstrom accuracy on the lattice, +/-0.05° on the angles and
+/-0.0003 Ry on the energy.

For a given XC functional, this is the accuracy due to the numerics.
We are doing worse than PXRD experiments! If your system is softer, I
would expect even larger standard deviations.

HTH.

Best,
Davide

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Re: [QE-users] Quantum ESPRESSO v.6.4.1

[Lorenzo Paulatto]

  * A warning is issued if ibrav=0 is used for systems having symmetry.
If not properly done this may lead to strange problems with symmetry
detection and symmetrization. Lattice information should be used if
available.



Also, you can use the "cell2ibrav.x" and "scan_ibrav.py" codes from 
PW/tools to find ibrav from simple cell coordinates (they do not work if 
the cell has been rotated, but I'm working on that)


thank you Paolo

--
Lorenzo Paulatto - IMPMC/CNRS/SU Paris
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[QE-users] Quantum ESPRESSO v.6.4.1

[Paolo Giannozzi]

Quantum ESPRESSO version 6.4.1 is available for download from GitHub (see
https://github.com/QEF/q-e/releases/tag/qe-6.4.1) and GitLab.
New in 6.4.1 branch :

   - A warning is issued if the lattice parameter seems to be a conversion
   factor instead of a true lattice parameter. Conversion should be
   achieved with the appropriate options, not with dirty tricks. In the future
   this will no longer be allowed
   - A warning is issued if ibrav=0 is used for systems having symmetry. If
   not properly done this may lead to strange problems with symmetry detection
   and symmetrization. Lattice information should be used if available.

Problems fixed in 6.4.1 branch :

   - Two bugs fixed in HP: 1) the code was not working correctly when
   fractional translations were present, 2) there was a bug in the case when
   either there is only one k point, or when k pools are used and some of the
   pools have only one k point.
   - Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
   issue #102)
   - XML file correctly written if tetrahedra are used (see gitlab issue
   #103)

Paolo
-- 
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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