[Pw_forum] Problem with q2r.x running

thematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, JAPAN -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071204/eb140897/attachment-0001.htm

[Pw_forum] installation problem

regard thanks with regards ramesh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071204/4583383a/attachment.htm

[Pw_forum] Problem with q2r.x running

On Dec 4, 2007, at 5:12 , Viet Bac wrote: > (Is there any problem with a2Fq2r.* data??) sure there is one, and it is explicitle stated in the error message: > forrtl: severe (59): list-directed I/O syntax error, unit 51, > file /../a2Fq2r.51 Paolo --- Paolo Giannozzi, Dept of Physics, Unive

[Pw_forum] installation problem

On Dec 4, 2007, at 9:59 , ramesh kumar wrote: > make all says comments like this > > gfortran -O3 -x f95-cpp-input -D__FFTW -I../include -lfftw -I./ - > I../Modules -I../iotk/src -I../PW -I../PH -I../CPV -c vloc_psi.f90 > gfortran: -lfftw: linker input file unused because linking not done >

[Pw_forum] XD1 is on again

Hi Katalin, I submitted 3 jobs on xd1 few hours ago, because xd1 can be used again now. I spoke to Olivia this morning. I told her the problem we had for xd1, she told me to use sp5 if necessary. So I'm going to finish my time evolutions on oxidized flavin and after to decide what to do. (Don't

[Pw_forum] a complex and old question about why the erengy is down when i enlarge one of the crystal lattice

Sorry for my previous mail... I didn't want to send it to everyone Sorry again... > Dear Yuehua, > > it is true that the ecut gives you the number of plane waves used in the > calculation and a test of ecut (fixed lattice, various values of ecut) > gives you the resolution of the energy in

[Pw_forum] Questions about plotting

Dear Paolo and Tone, thank you very much for your suggestions. I verified that by using a serial version of the code, the linear projection of the charge density is generated correctly. Good news for that matters, then. The only problem is that now I tried to do the same for the ILDOS in a c

[Pw_forum] about Fermi Energy shift in periodic (q=0) perturbations

+wonders+world&mkt=en-US&form=QBRE -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071204/16b1eafe/attachment.htm

[Pw_forum] about Fermi Energy shift in periodic (q=0) perturbations

Ezad Shojaee wrote: > Hi > can anyone refer me to some speciefic references about how and > why perodic perturbations(q=0) shift Fermi Energy in metals(in detail)? > Thanx Probably this is a good start: http://arxiv.org/abs/0709.4647 nicola --

[Pw_forum] CRASH when running example18

Hi, After compiling the PWscf package, I tried to run all executables one by one. But I got only PW.X to run without any problem. When I tried to run example18 (in parallel version), I got the following message: /bigdisk/staff/pshen/esp3_2_3/espresso-3.2.3/examples/example18 : starting This exam

[Pw_forum] Help

Hi, Could anyone kindly help me understand the following errors I got during "make all" on SGI Origin 200? I'm using SGI compiler and I have compiled fftw2.1.5 for use. Could there be a problem with my fftw build? use iotk_attr_interf ^ f90-1108 mfef90: ERROR