[Pw_forum] Too many bands are not converged from nscf calculation
Hi,Zhiting Tian "Too many bands are not converged" can be solved for two way: 1.increase ecutwfc 2.decrease conv_thr or both do them. Best Regards -- Yun Song,Kang Physical Science and Technology of Inner Mongolia University. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110926/8f5f3309/attachment.htm
[Pw_forum] mpif90 compiler that uses ifort
Hello all; I had a problem in installing QE 4.0.3 using Intel Compiler... the ./configure step runs smooth if using gcc and gfortran, but when using icc and ifort it gives me the following warnings: configure: WARNING: serial/parallel compiler mismatch detected configure: WARNING: parallel compiler mpif90 uses gfortran, but serial compiler is ifort looking it up, I found a previous email in the mailing list ( http://www.democritos.it/pipermail/pw_forum/2009-June/013265.html) stating that you have a mismatch between parallel (mpif90) and serial (gfortran) compiler. This is something "configure" warns you about. Use "./configure F90=gfortran", or, better, install a mpif90 compiler that uses ifort I tried to reinstall OpenMPI, using icc and ifort to compile its source, but the conflict is still there... Is there anyway to make mpif90 use ifort ? or is there any other parallel compiler using ifort? Ahmad Yassin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110926/d3f16bf1/attachment.htm
[Pw_forum] mpif90 compiler that uses ifort
Hello Ahmad I recently compiled QE with ifort and had the same issue. I resolved by first setting the OMPI_MPF90 environment variable to be ifort. For example, in the bash shell export OMPI_MPIF90=ifort then compiling, I explicitly set all the F##=ifort and MPIF90=mpif90 ./configure MPIF90=mpif90 F90=ifort F77=ifort This eliminated the constant references to gfortran. You can find more about OPENMPI settings for compiling applications at http://www.open-mpi.org/faq/?category=mpi-apps Good Luck Jeff Mullen Physics North Carolina State University On Mon, Sep 26, 2011 at 12:30 PM, Ahmad Yassin wrote: > Hello all; > I had a problem in installing QE 4.0.3 using Intel Compiler... the > ./configure step runs smooth if using gcc and gfortran, but when using icc > and ifort it gives me the following warnings: > > configure: WARNING: serial/parallel compiler mismatch detected > configure: WARNING: parallel compiler mpif90 uses gfortran, but serial > compiler is ifort > > looking it up, I found a previous email in the mailing list ( > http://www.democritos.it/pipermail/pw_forum/2009-June/013265.html) stating > that > > you have a mismatch between parallel (mpif90) and > serial (gfortran) compiler. This is something > "configure" warns you about. Use > "./configure F90=gfortran", or, better, install > a mpif90 compiler that uses ifort > > I tried to reinstall OpenMPI, using icc and ifort to compile its source, > but the conflict is still there... Is there anyway to make mpif90 use ifort > ? or is there any other parallel compiler using ifort? > > Ahmad Yassin > > > > > ___ > 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/20110926/23848923/attachment.htm
[Pw_forum] Too many bands are not converged from nscf calculation
Dear Zhiting This erratic behaviour may occur quite often, and it is sometimes difficult to track down. I can only suggest to increase the ecutwfc value: 60 Ry could be not enough for your norm conserving pseudopotentials. HTH Giuseppe P.S. >conv_thr = 1.0d-10 too tight for an scf calculation. 1.0d-8 should be enough. On Sunday 25 September 2011 22:59:48 Zhiting Tian wrote: > I see. That's silly mistake. Since I set nbnd=18 for 2 atoms testing case > and forgot to change it. Now I have removed nbnd, but got the following > error: > > %% > from cdiaghg : error # 1273 > > problems computing cholesky > stopping ... > %% > > Does it mean that I need to change the diagonalization? > Thanks, > Zhiting > > > From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf > Of > giuseppe.mattioli at mlib.ism.cnr.it [giuseppe.mattioli at mlib.ism.cnr.it] > Sent: > Sunday, September 25, 2011 3:12 PM > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] Too many bands are not converged from nscf > calculation > > Dear Zhiting > > >ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3, nbnd=18 > > your 64-atom alloy supercell should contain much more than 18 occupied > bands. If you want to calculate 18 unoccupied bands you should set the > nband parameter to "number_of_occupied_levels+18". > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Citando Zhiting Tian : > > Dear all, > > > > I first did scf calculation and it finished. Then I run nscf, but > > always got error message: "Too many bands are not converged" and > > then it stopped. > > I had read a few posts before and tried to reduce mixing-beta from > > 0.7 to 0.4 and even to 0.05, but same error. Also, I have tried to > > change the diagolization='david' to 'cg', same error. > > > > My input files are following: > > scf_in: > > > > > >calculation = 'scf' > >restart_mode='from_scratch' > >prefix='PbSeAl' > >tstress = .true. > >tprnfor = .true. > >pseudo_dir = "..." > >outdir = "..." > > / > > > >ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3 , > >ecutwfc = 60, > >noncolin = .TRUE. > >lspinorb = .TRUE. > >occupations = 'smearing' > >smearing = 'mv' > >degauss = 0.01 > > / > > > >mixing_beta = 0.7D0 > >conv_thr = 1.0d-10 > > / > > ATOMIC_SPECIES > > Al 26.98 Al.rel-pz-nc.UPF > > Pb 207.21 Pb.rel-pz-nc.UPF > > Se 78.96 Se.rel-pz-nc.UPF > > > > ATOMIC_POSITIONS > > Al 0.00 0.00 0.00 > > Pb 0.50 0.00 0.00 > > Pb 0.25 0.25 0.00 > > Pb 0.75 0.25 0.00 > > Pb 0.00 0.50 0.00 > > Pb 0.50 0.50 0.00 > > Pb 0.25 0.75 0.00 > > Pb 0.75 0.75 0.00 > > Pb 0.25 0.00 0.25 > > Pb 0.75 0.00 0.25 > > Pb 0.00 0.25 0.25 > > Pb 0.50 0.25 0.25 > > Pb 0.25 0.50 0.25 > > Pb 0.75 0.50 0.25 > > Pb 0.00 0.75 0.25 > > Pb 0.50 0.75 0.25 > > Pb 0.00 0.00 0.50 > > Pb 0.50 0.00 0.50 > > Pb 0.25 0.25 0.50 > > Pb 0.75 0.25 0.50 > > Pb 0.00 0.50 0.50 > > Pb 0.50 0.50 0.50 > > Pb 0.25 0.75 0.50 > > Pb 0.75 0.75 0.50 > > Pb 0.25 0.00 0.75 > > Pb 0.75 0.00 0.75 > > Pb 0.00 0.25 0.75 > > Pb 0.50 0.25 0.75 > > Pb 0.25 0.50 0.75 > > Pb 0.75 0.50 0.75 > > Pb 0.00 0.75 0.75 > > Pb 0.50 0.75 0.75 > > Se 0.25 0.00 0.00 > > Se 0.75 0.00 0.00 > > Se 0.00 0.25 0.00 > > Se 0.50 0.25 0.00 > > Se 0.25 0.50 0.00 > > Se 0.75 0.50 0.00 > > Se 0.00 0.75 0.00 > > Se 0.50 0.75 0.00 > > Se 0.00 0.00 0.25 > > Se 0.50 0.00 0.25 > > Se 0.25 0.25 0.25 > > Se 0.75 0.25 0.25 > > Se 0.00 0.50 0.25 > > Se 0.50 0.50 0.25 > > Se 0.25 0.75 0.25 > > Se 0.75 0.75 0.25 > > Se 0.25 0.00 0.50 > > Se 0.75 0.00 0.50 > > Se 0.00 0.25 0.50 > > Se 0.50 0.25 0.50 > > Se 0.25 0.50 0.50 > > Se 0.75 0.50 0.50 > > Se 0.00 0.75 0.50 > > Se 0.50 0.75 0.50 > > Se 0.00 0.00 0.75 > > Se 0.50 0.00 0.75 > > Se 0.25 0.25 0.75 > > Se 0.75 0.25 0.75 > > Se 0.00 0.50 0.75 > > Se 0.50 0.50 0.75 > > Se 0.25 0.75 0.75 > > Se 0.75 0.75 0.75 > > > > K_POINTS (automatic) > > 4 4 4 0 0 0 > > > > nscf_in: > > > > > >calculation = 'nscf' > >prefix='PbSeAl' > >tstress = .true. > >tprnfor = .true. > >pseudo_dir = "..." > >
[Pw_forum] Problem of the energy of orbital in ld1.x with
On Sep 26, 2011, at 1:23 , WF wrote: > regardless what the 5P energy in ld1.x input file is (...), no 5P > orbital is > found in PDOS calculation, which only appear when 5P energy is set > to 0.00 . energy = 0.00 => "use energy of the bound state" energy /=0.00 => "use specified energy for pseudization" It is clumsy and unclear but it was done that way and now it cannot be changed without breaking existing data. Anyway, it is documented. In the latter case, the pseudo-wavefunction is not used for projection: it is not guaranteed to be a bund state 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] band structure calculation
On Sat, Sep 24, 2011 at 10:59 PM, Tram Bui wrote: > Dear Mike > Thank you very much for all the information. > glad i could help. > Tram > > > On Thu, Sep 22, 2011 at 10:39 PM, mike at. wrote: > >> Bui, >> Have you taken a look at at example01, example13 and example22 in your >> espresso$VER/examples directory? also, >> Look at Thursday, 22 July in this page: >> http://users.aims.ac.za/~sandro/ >> >> >> On Fri, Sep 23, 2011 at 2:09 AM, Tram Bui wrote: >> >>> Dear Everyone, >>> I have run DOS calculation on my bulk SiC and I also wonder how to do >>> the band structure and plot the band structure. Would you give me some >>> information or some examples regarding generating the band structure? >>> >>> Thank you very much, >>> >>> Tram Bui >>> >>> M.S. Materials Science & Engineering >>> trambui at u.boisestate.edu >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> M. O. ATAMBO >> mikeat4999 at gmail.com >> M Phil. student, computational material science group >> Chepkoilel university college, Department of Physics, >> Eldoret, Kenya, >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- M. O. ATAMBO mikeat4999 at gmail.com M Phil. student, computational material science group Chepkoilel university college, Department of Physics, Eldoret, Kenya, -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110926/1e126a6d/attachment.htm
[Pw_forum] Problem of the energy of orbital in ld1.x with
Thanks for your advices. How can I get bound 5P states ? In my opinion a state has energy lower than 0 is bound, but regardless what the 5P energy in ld1.x input file is ( I test the range from -0.1 to 1.50 ), no 5P orbital is found in PDOS calculation, which only appear when 5P energy is set to 0.00 . On Sep 25, 2011, at 18:31:16, Paolo Giannozzi wrote: >> my problem here is [...] how to show 5P in later PDOS calculation >> >you need atomic wavefunctions for a bound 5P state in the pseudopotential file > >P. >--- >Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 --- F, Wu College of Chemistry and Molecular Engineering Peking University --
