[Pw_forum] Graphene Sheet with Antidots
5.647990e+00
C 5.00e+00 2.273377e+01 4.392879e+00
C 5.00e+00 2.415463e+01 1.882658e+00
C 5.00e+00 2.486506e+01 6.275467e-01
C 5.00e+00 2.202334e+01 3.137768e+00
C 5.00e+00 2.273377e+01 1.882658e+00
C 5.00e+00 2.202334e+01 6.275467e-01
H 5.00e+00 7.654810e+00 1.597142e+01
H 5.00e+00 6.784450e+00 1.443377e+01
H 5.00e+00 7.654810e+00 1.289611e+01
H 5.00e+00 8.915740e+00 1.066843e+01
H 5.00e+00 1.191739e+01 1.597142e+01
H 5.00e+00 9.395530e+00 1.597142e+01
H 5.00e+00 9.786100e+00 9.130776e+00
H 5.00e+00 1.104703e+01 6.903101e+00
H 5.00e+00 1.191739e+01 5.365443e+00
H 5.00e+00 1.617997e+01 1.597142e+01
H 5.00e+00 1.365811e+01 1.597142e+01
H 5.00e+00 1.578940e+01 9.130776e+00
H 5.00e+00 1.452847e+01 6.903101e+00
H 5.00e+00 1.365811e+01 5.365443e+00
H 5.00e+00 1.792069e+01 1.597142e+01
H 5.00e+00 1.879105e+01 1.443377e+01
H 5.00e+00 1.792069e+01 1.289611e+01
H 5.00e+00 1.665976e+01 1.066843e+01
CELL_PARAMETERS
10.00 0.00 0.000
0.000 25.57550 0.000
0.000 0.00 25.102200
K_POINTS {automatic}
1 6 6 0 0 0
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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[Pw_forum] mpif90 compiler that uses ifort
I found that I can use OpenMPI with Intel compilers without recompiling it... just by setting the environmental variables OMPI_CC=icc, OMPI_CXX=icpc, OMPI_F77=ifort, and OMPI_FC=ifort . I'd be sure when doing the ./configure to set CC=icc, CXX=icpc, FC & F77 = ifort... Thank you all a lot... Ahmad Yassin 2011/9/27 GAO Zhe > In my case, I installed ifort 2011 at first, and then compiled OpenMPI by > ifort with command: > ./configure --prefix=/ FC=ifort > After "make install" OpenMPI, the $MPIBIN=/**/OpenMPI/bin and > $MPILIB=/***/OpenMPI/Lib have been added into .bashrc file through the > method: $PATH=$MPIBIN:$PATH and $LD_LIBRARY_PATH=$MPILIB:$LD_LIBRARY_PATH. > When compiling QE v4.3.2, only ./configure was needed, then ifort and > mpif90 would be chosen automaticly (if compiled before, "make clean" first) > Hope this method can work in your case. > > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-09-27 00:30:06,"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/20110929/dcc81cfd/attachment.htm
[Pw_forum] Error running dos.x
Why not trywf_collect = .true. anddisk_io = 'default' in pw.x ? At least, when I calculatednscf afterscf, it does not work if disk_io = 'low'. The similar thing may occur indos.x case. Good luck. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-29 04:01:43,"Zhiting Tian" wrote: >Dear all, > >I am running dos.x. I have succeeded in running it couple of times. But for >most of the time, I get the error message: > %%% > task # 0 > from pp_check_file : error # 2 > file /home/.../PbSedos.save not found > %%% > >But I have checked and the folder PbSedos.save is definitely there. I am using >the same version of espresso and I don't think version should be a problem. > >Sometimes, I get the error message: > > from dos : error # 1 > pools not implemented, or incorrect file read > > >Or > > reading inputpp namelist > > > >Anyone could give me some hints? > >Thanks, >Zhiting Tian >Department of Mechanical Engineering >Massachusetts Institute of Technology >Cambridge, MA 02139 >___ >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/20110929/13b66832/attachment.htm
[Pw_forum] Error running dos.x
Thanks. I have fixed the problem. I set npool to be 4 at the beginning, but I guess that for dos.x, I should not have npool > 1. wf_collect is a good point since I have never paid attention to this keyword. In this case, since dos.x doesn't read wave function, it is OK. But I will keep it in mind for the cases where wave functions are read. Zhiting From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of GAO Zhe [flux_ra...@163.com] Sent: Wednesday, September 28, 2011 8:17 PM To: PWSCF Forum Subject: Re: [Pw_forum] Error running dos.x Why not try wf_collect = .true. and disk_io = 'default' in pw.x ? At least, when I calculated nscf after scf, it does not work if disk_io = 'low'. The similar thing may occur in dos.x case. Good luck. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-29 04:01:43,"Zhiting Tian" wrote: >Dear all, > >I am running dos.x. I have succeeded in running it couple of times. But for >most of the time, I get the error message: > %%% > task # 0 > from pp_check_file : error # 2 > file /home/.../PbSedos.save not found > %%% > >But I have checked and the folder PbSedos.save is definitely there. I am using >the same version of espresso and I don't think version should be a problem. > >Sometimes, I get the error message: > > from dos : error # 1 > pools not implemented, or incorrect file read > > >Or > > reading inputpp namelist > > > >Anyone could give me some hints? > >Thanks, >Zhiting Tian >Department of Mechanical Engineering >Massachusetts Institute of Technology >Cambridge, MA 02139 >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] projwfc.x error
Dear all, I searched on forum but didn't see this error. I got the error message as following: %%% from d_matrix_so : error #19 D_S (j=1/2) for this symmetry operation is not unitary %%% My in_pdos is: prefix='PbSedos', outdir='/home/.../tmp' Emin=-10,Emax=15,DeltaE=0.1 / Does anyone know how to solve it? Thanks a lot. Zhiting Tian Department of Mechanical Engineering Massachusetts Institute of Technology Cambridge, MA 02139
