[Pw_forum] K-points implemented in TDDFPT?
On Jun 5, 2012, at 4:50 PM, Huang, Jingsong wrote: > Dear all, > > Didn?t see a forum for TDDFPT so I can only ask my question here at PWSCF > forum. > > A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma > point. That?s the case with earlier version of Quantum Espresso. Just > wondering if the k-points algorithm has been implemented in the TDDFPT that > is interfaced with the latest Quantum Espresso 5.0? NO > The lr_readin.f90 shows a comment that ?K-points implemented but still > unsupported (use at your own risk!)?. However, if k-point is used, the > calculation stops right away with an iosys error message: k-point algorithm > is not tested yet. see above > I would like to calculate UV-vis for an extended system. Any suggestions? > Thanks a lot. 1) go into the code and implement k-point sampling 2) wait for a future release 3) use a different code (I think YAMBO should have some tddft capabilities, in addition to many more sophisticated options based on MBPT) In all cases, beware of the well known limitations of current TDDFT for extnded systems, when using (semi-) local functionals S. --- 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/69c21b07/attachment-0001.htm
[Pw_forum] error with open64 compilers
For AMD machine, you can try the free version of PathScale, which shares the libraries with open64, but has better compability. Further, according to my experience, even for AMD machine, ifort+MKL provide higher efficiency than PathSclae+AMCL, this may be mainly caused by the missing of FFTW (only FFT) in AMCL. Of course, I have not tested every possibility, hope you can find better compiler and math-libraries combination in AMD platform. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-06-05 17:11:03,Arturo wrote: Now it gives me another error: mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src -I../../Modules -I. -c cglib.f90 real(DP) :: zmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fdiag( nx ) ^ openf95-870 openf90: ERROR CALCMT, File = cglib.f90, Line = 25, Column = 25 The intrinsic call "MAXVAL" is not valid in a specification expression. real(kind=DP)z0( MAXVAL(descla(:)%nrlx), nudx, nspin ) ^ openf95-870 openf90: ERROR ROTATE, File = cglib.f90, Line = 102, Column = 28 The intrinsic call "MAXVAL" is not valid in a specification expression. We have a machine with AMD interlagos processor and the vendor recommend us to use this compiler Open64 from AMD. Thanks for your help!! Arturo El 05/06/12 10:49, Lorenzo Paulatto escribi?: On Tue, Jun 5, 2012 at 10:32 AM, Arturo wrote: real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0) ^ openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70 The exponent in a constant initialization expression must be type integer. How can I solve it? Open the file with a text editor and replace the right-hand-side expression with its result: 0.161620459673995d0 But, where did you find this compiler? And, I'm just curious, why did you choose it? Are you sure it is reliable? bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ___ Pw_forum mailing list Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum -- Arturo Giner Gracia HPC research group System Administrator Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI) Universidad de Zaragoza e-mail: artginer at bifi.es phone: (+34) 976762992 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/f315d752/attachment-0001.htm
[Pw_forum] K-points implemented in TDDFPT?
Dear all, Didn't see a forum for TDDFPT so I can only ask my question here at PWSCF forum. A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma point. That's the case with earlier version of Quantum Espresso. Just wondering if the k-points algorithm has been implemented in the TDDFPT that is interfaced with the latest Quantum Espresso 5.0? The lr_readin.f90 shows a comment that "K-points implemented but still unsupported (use at your own risk!)". However, if k-point is used, the calculation stops right away with an iosys error message: k-point algorithm is not tested yet. I would like to calculate UV-vis for an extended system. Any suggestions? Thanks a lot. Regards, Jingsong - Jingsong Huang Oak Ridge National Laboratory CNMS, Bldg. 8610 Oak Ridge, TN 37831-6493 (865)576-3991 (O); 574-1753 (F) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/3736bc33/attachment.htm
[Pw_forum] question about the wrong point group symmetry operation recognized by pwscf
Dear Sir, I am happy to say that the problem has been solved just by applying the second solution suggested by Lorenzo Paulatto and Stefano Baroni. With Kind Regards Sanjay D Gupta ~Best Regards ... Sanjay D. Gupta Research Fellow Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, Mobile-987943 email:guptasanjay_56 at yahoo.co.in ... On Tue, Jun 5, 2012 at 3:22 PM, Sanjay D. Gupta wrote: > Respected Sir, > Thank you very much for taking interest in my problem, to realizing me my > mistakes and giving me valuable suggestions. > We are trying to overcome this problem by second solution suggested by > Lorenzo Paulatto and Stefano Baroni by overwriting the default values of > grid dimensions fft grid by hand in order to make the fractional > translation commensurate with our need. > > With Kind Regards > > Sanjay D. Gupta > > > ~Best Regards > ... > Sanjay D. Gupta > Research Fellow > Department of Physics, > Bhavnagar University, Bhavnagar-364 022 > Gujarat, Mobile-987943 > email:guptasanjay_56 at yahoo.co.in > ... > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/439f736a/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 60, Issue 7
~Best Regards ... Sanjay D. Gupta Research Fellow Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, Mobile-987943 email:guptasanjay_56 at yahoo.co.in ... On Tue, Jun 5, 2012 at 1:07 PM, wrote: > Send Pw_forum mailing list submissions to >pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit >http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to >pw_forum-request at pwscf.org > > You can reach the person managing the list at >pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: question about the wrong point group symmetry operation > recognized by pwscf (Lorenzo Paulatto) > > > -- > > Message: 1 > Date: Tue, 5 Jun 2012 08:24:20 +0200 > From: Lorenzo Paulatto > Subject: Re: [Pw_forum] question about the wrong point group symmetry >operation recognized by pwscf > To: PWSCF Forum > Message-ID: ><CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta >wrote: > > > warning: symmetry operation # 3 not allowed. fractional > translation: > >0.500 -0.500 0.500 in crystal coordinates > > > > > > Dear Sanjay, > please see section 5.0.0.20 of the user guide. > Respected Sir, Thank you very much for quick reply. I agree that this warning not harmful to my calculation, however we are getting only symmetry recognition problem, earlier i have performed SnO2 in rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't happen. If is there any problem in my input file or i am missing something please also suggest me. With Kind Regards Sanjay > <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/> > > best regards > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 60, Issue 7 > *** > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/1875b1a3/attachment.htm
[Pw_forum] error with open64 compilers
Thanks for the info, I will contact with the user to see which modules she needs. And I think I will try with other compilers, despite I would like to use open64. If you get any improvement with your tests, please keep me inform !! Regards Arturo El 05/06/12 11:42, Lorenzo Paulatto escribi?: > On Tue, Jun 5, 2012 at 11:11 AM, Arturo <mailto:artginer at bifi.es>> wrote: > > The intrinsic call "MAXVAL" is not valid in a specification > expression. > > > Well, I don't know how to fix it that easily, but this is part of the > Car-Parrinello code, so unless you used make in some funny way, you > should already be able to use the total-energy, phonon, neb and all > the prost processing code. > > We have a machine with AMD interlagos processor and the vendor > recommend us to use this compiler Open64 from AMD. > > > I see, I'm tryinf to install it on my hardware to test it, it's the > pickier compiler I've seen to date. > bests > > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > <http://www-int.impmc.upmc.fr/%7Epaulatto/> > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/339b09c9/attachment.htm
[Pw_forum] lattice optimization with hybrid
Dear All, reading it form the example README file for hybrid calculations I understand that I can not optimize the lattice parameter using the hybrid functional. Am I right? Thus "relax" and NOT "vc-relax". Correct? WHAT PROPERTIES CAN I COMPUTE ? Energy and forces (thanks to Hellmann-Feynman theorem forces do not require extra calculations). In principle also stresses but the corresponding formulas have not yet been coded. So structural optimization is OK if the cell shape is kept fixed. Thanks in advance. Best, G - Giacomo GIORGI Assistant Professor Research Center for Advanced Science and Technology (RCAST), The University of Tokyo 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan tel./fax: +81 3 5452 5448
[Pw_forum] error with open64 compilers
On Tue, Jun 5, 2012 at 11:11 AM, Arturo wrote: > ** > The intrinsic call "MAXVAL" is not valid in a specification expression. > Well, I don't know how to fix it that easily, but this is part of the Car-Parrinello code, so unless you used make in some funny way, you should already be able to use the total-energy, phonon, neb and all the prost processing code. > We have a machine with AMD interlagos processor and the vendor recommend > us to use this compiler Open64 from AMD. > I see, I'm tryinf to install it on my hardware to test it, it's the pickier compiler I've seen to date. bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/52a4a4bb/attachment.htm
[Pw_forum] question about the wrong point group symmetry operation recognized by pwscf
Dear all,
When I calculate the RuO2 in Rutile structure, I find pwscf
recognizes wrong point groups symmetry D_2h (mmm) rather than
D_4h(4/mmm)with a series of warnings in the output file.
I tried to figure out the problem but not got any answer from my the
input and output data for the pw.x is as follows
*input file**
___
calculation='scf',
prefix='RuO2',
restart_mode='from_scratch',
pseudo_dir = '/media/sanjay/PWSCF/pseudo/',
outdir='./',
tstress = .true.
tprnfor = .true.
verbosity = 'high',
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
ibrav=6,
celldm(1) =8.525519849,
celldm(3) =0.682926829,
nat=6,
ntyp=2,
ecutwfc = 30,
ecutrho= 500,
occupations='smearing',
smearing = 'm-p',
degauss = 0.05,
/
mixing_mode = "local-TF",
mixing_beta = 0.05,
conv_thr= 1.0d-10,
/
ATOMIC_SPECIES
Ru 101.07 Ru.pw91-n-van.UPF
O 15.9994 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Ru0.00E+000.00E+000.00E+00
O0.805300E+000.194700E+000.50E+00
Ru0.50E+000.50E+000.50E+00
O0.305300E+000.305300E+000.00E+00
O0.694700E+000.694700E+000.5551115123E-16
O0.194700E+000.805300E+000.50E+00
K_POINTS {automatic}
6 6 9 0 0 0
__
output data
|
|
|
warning: symmetry operation # 3 not allowed. fractional translation:
0.500 -0.500 0.500 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
-0.500 0.500 0.500 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
-0.500 0.500 -0.500 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
0.500 -0.500 -0.500 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
-0.500 0.500 -0.500 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
0.500 -0.500 -0.500 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.500 -0.500 0.500 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
-0.500 0.500 0.500 in crystal coordinates
|
|
| point group D_2h (mmm)
there are 8 classes
the character table:
E C2_z C2_y C2_x i s_xy s_xz s_yz
A_g1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00
B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00
A_u1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00
B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
|
|
***
~Best Regards
...
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-987943
email:guptasanjay_56 at yahoo.co.in
...
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[Pw_forum] error with open64 compilers
Now it gives me another error: mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src -I../../Modules -I. -c cglib.f90 real(DP) :: zmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fdiag( nx ) ^ openf95-870 openf90: ERROR CALCMT, File = cglib.f90, Line = 25, Column = 25 The intrinsic call "MAXVAL" is not valid in a specification expression. real(kind=DP)z0( MAXVAL(descla(:)%nrlx), nudx, nspin ) ^ openf95-870 openf90: ERROR ROTATE, File = cglib.f90, Line = 102, Column = 28 The intrinsic call "MAXVAL" is not valid in a specification expression. We have a machine with AMD interlagos processor and the vendor recommend us to use this compiler Open64 from AMD. Thanks for your help!! Arturo El 05/06/12 10:49, Lorenzo Paulatto escribi?: > On Tue, Jun 5, 2012 at 10:32 AM, Arturo <mailto:artginer at bifi.es>> wrote: > > real(dp), parameter :: fac = (1.d0/2.d0) * > 1.d0/(3.d0*pi**2)**(1.d0/3.d0) > ^ > openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, > Column = 70 > The exponent in a constant initialization expression must be type > integer. > > How can I solve it? > > > Open the file with a text editor and replace the right-hand-side > expression with its result: 0.161620459673995d0 > > But, where did you find this compiler? And, I'm just curious, why did > you choose it? Are you sure it is reliable? > > bests > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > <http://www-int.impmc.upmc.fr/%7Epaulatto/> > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Arturo Giner Gracia HPC research group System Administrator Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI) Universidad de Zaragoza e-mail: artginer at bifi.es phone: (+34) 976762992 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/1ae1e2d2/attachment.htm
[Pw_forum] error with open64 compilers
On Jun 5, 2012, at 10:32 , Arturo wrote: >real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)** > (1.d0/3.d0) > > ^ > openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, > Column = 70 >The exponent in a constant initialization expression must be > type integer. it is a nonstandard construct that not all compilers accept. It has been fixed in the development version. See Lorenzo's hint and advice P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] deformation potential for polar semiconductor
Hello, Can the deformation potential and dynamical matrix for polar semiconductors be evaluated at the Gamma point with the correct LO-TO splitting? I need this for evaluating the el-ph coupling. Regards, Nandan. -- *** Nandan Tandon Department of Physics, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA *
[Pw_forum] error with open64 compilers
On Tue, Jun 5, 2012 at 10:32 AM, Arturo wrote: > real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0) > ^ > openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70 > The exponent in a constant initialization expression must be type > integer. > > How can I solve it? > > Open the file with a text editor and replace the right-hand-side expression with its result: 0.161620459673995d0 But, where did you find this compiler? And, I'm just curious, why did you choose it? Are you sure it is reliable? bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/12fd3aa4/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 60, Issue 7
Dear Sanjay D. Gupta please 1) search the archive before asking questions that have been answered 1.000.000 times 2) use an informative subject,... something better than a "reply to Digest" would help others when searching the archive ;-) or considering whether to read a post and give an answer. 3) if you make a question read the reply in the specific case: please see section 5.0.0.20 of the user guide > > 5.0.0.20 /Warning: symmetry operation # N not allowed/ > > This is not an error. If a symmetry operation contains a fractional > translation that is incompatible with the FFT grid, it is discarded in > order to prevent problems with symmetrization. Typical fractional > translations are 1/2 or 1/3 of a lattice vector. If the FFT grid > dimension along that direction is not divisible respectively by 2 or > by 3, the symmetry operation will not transform the FFT grid into itself. you can overwrite the default values of grid dimensions (using nr1,nr2,nr3 in system namelist) to fit your needs. hope this helps, stefano On 06/05/2012 10:06 AM, Sanjay D. Gupta wrote: > ~Best Regards > ... > Sanjay D. Gupta > Research Fellow > Department of Physics, > Bhavnagar University, Bhavnagar-364 022 > Gujarat, Mobile-987943 > email:guptasanjay_56 at yahoo.co.in > ... > > > On Tue, Jun 5, 2012 at 1:07 PM, wrote: > >> Send Pw_forum mailing list submissions to >> pw_forum at pwscf.org >> >> To subscribe or unsubscribe via the World Wide Web, visit >> http://www.democritos.it/mailman/listinfo/pw_forum >> or, via email, send a message with subject or body 'help' to >> pw_forum-request at pwscf.org >> >> You can reach the person managing the list at >> pw_forum-owner at pwscf.org >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of Pw_forum digest..." >> >> >> Today's Topics: >> >>1. Re: question about the wrong point group symmetry operation >> recognized by pwscf (Lorenzo Paulatto) >> >> >> -- >> >> Message: 1 >> Date: Tue, 5 Jun 2012 08:24:20 +0200 >> From: Lorenzo Paulatto >> Subject: Re: [Pw_forum] question about the wrong point group symmetry >> operation recognized by pwscf >> To: PWSCF Forum >> Message-ID: >> <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at >> mail.gmail.com >> Content-Type: text/plain; charset="iso-8859-1" >> >> On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta>> wrote: >>> warning: symmetry operation # 3 not allowed. fractional >> translation: >>> 0.500 -0.500 0.500 in crystal coordinates >>> >>> >>> Dear Sanjay, >> please see section 5.0.0.20 of the user guide. >> > Respected Sir, > Thank you very much for quick reply. > I agree that this warning not harmful to my calculation, however we are > getting only symmetry recognition problem, earlier i have performed SnO2 in > rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't > happen. If is there any problem in my input file or i am missing something > please also suggest me. > With Kind Regards > > Sanjay > > >> <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/> >> >> best regards >> >> -- >> Lorenzo Paulatto IdR @ IMPMC/CNRS& Universit? Paris 6 >> phone: +33 (0)1 44275 084 / skype: paulatz >> www: http://www-int.impmc.upmc.fr/~paulatto/ >> mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 >> -- next part -- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html >> >> -- >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> End of Pw_forum Digest, Vol 60, Issue 7 >> *** >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/7d8a4f79/attachment-0001.htm
[Pw_forum] error with open64 compilers
Hi, I'm trying to compile espresso with open64 compiler and I get this error: mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src -I../../Modules -I../../PW/src -I. -c elf.f90 real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0) ^ openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70 The exponent in a constant initialization expression must be type integer. How can I solve it? Thanks!! Arturo
[Pw_forum] Pw_forum Digest, Vol 60, Issue 7
On Tue, Jun 5, 2012 at 10:06 AM, Sanjay D. Gupta wrote: > I agree that this warning not harmful to my calculation, however we are > getting only symmetry recognition problem, earlier i have performed SnO2 in > rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't > happen. If is there any problem in my input file or i am missing something > please also suggest me. > With Kind Regards > > > You should re-center your structure (i.e. shift all the atoms by a constant vector) in order to avoid the fractional translation. This solution requires a bit of work but if you can find a good center you can then forget about it. Another solution, which requires less work at the beginning but more in the end, is to define your fft grid by hand in order to make the fractional translation commensurate with it. See the keywords nr1,nr2,nr3 (all three of them must be defined) and notice that the automatic size of the grid is printed as e.g.: G cutoff = 150.5174 ( 18355 G-vectors) FFT grid: ( 25, 25, 72) which would mean nr1=25, nr2=25, nr3=72. In your case, you need all of them to be even, i.e. set nr1=28, nr2=28, nr3=72. Remember that: 1. you should not make nr* smaller than the automatic ones; 2. nr* with large prime factors like 13 usually do not work because of the FFT algorithm (or are very inefficient). The problem, in this latter case, is that every time you change the cutoff, or the cell you need to remember to change nr1* accordingly or you will get garbage. bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/ca06d641/attachment.htm
[Pw_forum] question about the wrong point group symmetry operation recognized by pwscf
On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta wrote: > warning: symmetry operation # 3 not allowed. fractional translation: >0.500 -0.500 0.500 in crystal coordinates > > > Dear Sanjay, please see section 5.0.0.20 of the user guide. <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/> best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.htm
