[Pw_forum] Problem with espresso and cuda 6.0
Hi there I'm having trouble compiling espresso 5.0.2 with cuda 6.0 on a Centos 6.5 x86_64 machine. ( gcc 4.4.x ) I'm using 14.06 version of qe-gpu from here [ https://github.com/fspiga/QE-GPU/ ] . Strangely, it has no 'espresso-5.1' directory nor 'espresso-5.0_GPU-14.06.patch' . Is it ok ? I've tried with espressp 5.1 too, but all patches fail at 'Modules/mp.f90' , 'PW/src/pwscf.f90' and 'PW/src/vloc_psi.f90' . I've followed the instructions from the link above, but compilation fails. Here's the configure options: === ./configure --enable-openmp --with-cuda-dir=/usr/local/cuda-6.0 --without-magma --disable-parallel Compilation fails with this error: http://pastebin.com/J9mDpRxV Notice the lines with "I../../include" but no dash in the "I" Is it a bug in the './configure' script ? TIA, Fabricio
[Pw_forum] pw.x memory usage
On Mon, 2014-07-07 at 15:27 +0100, Pierre-Andr? Cazade wrote: > This requires 97GB of RAM [...] it is normal that QE requires > such a vast amount of memory a 268-atom cell with some empty layers is not small. Consider that the latest QE version stores by default all wavefunctions in memory, since I/O is usually a more serious bottleneck than RAM. If you start the code with "K_POINTS gamma", it should at least start and print out some info on largest arrays. A few memory-saving tips are in the user guide, item 5.0.0.10 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Band structure calculations
Dear all ! Could anyone give me some suggestion to calculate band structure for a Silicon(111) slab which I cut from a cubic crystal structure of silicon . Can any body tell me how to mention high symmetric k-points for band structure for the Si(111) slab. Thanks in advance S.Balaiah -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140707/13f8b100/attachment.html
[Pw_forum] pw.x memory usage
Dear all, I am new to quantum calculations in periodic systems but I am surprised by the amount of memory my QE calculations require. I am currently working on a study case for transport properties: benzene dithiol between gold leads. Due to different surface states for the lead, I end up with 268 atoms (256 of gold and 12 for BDT). The parameters I am using in my input file are the following: Au-BDT-Au &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './outputs' , pseudo_dir = '/ichec/home/users/cazade/work/lib/pseudo' , prefix = 'bdt661' , nstep = 100 , / &SYSTEM ibrav = 4, celldm(1) = 32.696678717757, celldm(3) = 2.4036722715606, nat = 268, ntyp = 4, ecutwfc = 22 , ecutrho = 176 , occupations = 'smearing' , degauss = 0.01 , smearing = 'methfessel-paxton' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS electron_maxstep = 100, conv_thr = 1e-8 , mixing_mode = 'plain' , mixing_beta = 0.3 , / ATOMIC_SPECIES Au 196.9665 Au.pw91-van_ak.UPF C12.011 C.pw91-van_ak.UPF S32.066 S.pw91-van_ak.UPF H 1.008 H.pw91-van_ak.UPF ATOMIC_POSITIONS angstrom Au 0.E+00 0.E+00 0.E+00 Au 0.144186143752E+01 0.832459089084E+00 0.235454986781E+01 ... Au 0.230697830003E+02 0.133193454254E+02 36.88 Au 0.245116444378E+02 0.141518045144E+02 39.2346 K_POINTS automatic 6 6 4 0 0 0 This requires 97GB of RAM when using 2 nodes with 24 cores each (48 cores in total). Each node has 64GB of memory and yet pw.x is killed during the initialization phase without error message from QE. I am well aware that the parameters I am using are from being optimal and would like to know whether or not it is normal that QE requires such a vast amount of memory and, if not, where are the mistakes in my input? Thank you in advance for you help. Best regards, Pierre-Andre Cazade, University of LImerick
[Pw_forum] spin orbit coupling
Dear Quantum Espresso users, I would like to carry out a calculation where I include spin-orbit coupling for Neodymium to examine its magnetic properties. It is my understanding that fully relativistic pseudopotentials are needed for such a calculation. Unfortunately, I have not been able to find any relativistic pseudopotentials for the two atoms I am interested in (Nd, and Sm). I am uncertain how to proceed because I know that the RS coupling scheme is commonly used for these atoms and I would expect the orbital contribution to be important for the calculation. Finally, can spin-orbit coupling be used with LSDA? I ask this question because carrying out a spin-orbit calculation in Qunatum Espresso requires specifying noncolin=.true. I would greatly appreciate any clarifications on this issue. Thanks, Adib Samin Adib Samin Graduate Fellow The Department of Aerospace and Mechanical Engineering The Ohio State University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140707/4fe5d75e/attachment.html
[Pw_forum] Fwd: visualization
Since I cannot send email to xcrysden message-board, I'm forwarding it here: Dear everyone, I have been using QE for sometime but I used XCrysden just for simple vizualization... I've come across image in one paper and I'm very interested to know is that image made by xcrysden and how (just name of method, or tutorial if there is one... etc.) Publication is: Calandra, M., Profeta, G. and Mauri, F. (2012), Superconductivity in metal-coated graphene. Phys. Status Solidi B, 249: 2544?2548. doi: 10.1002/pssb.201200142 and I attached image I am asking advice about. Best regards, PhD Student J. Pesic Center for Solid State Physics and New Materials, Institute of Physics Belgrade, Serbia -- next part -- A non-text attachment was scrubbed... Name: calandra-graphene.png Type: application/octet-stream Size: 326422 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140707/f24522c2/attachment.obj
[Pw_forum] Bulk Modulus and Eigenvalue gap for Orthorhombic LaFeO3
Dear QE Users, Can anyone please help me out with how to calculate the bulk modulus and eigenvalue gap for an orthorhombic LaFeO3 system. Below is a sample input file. &CONTROL ?? title = 'Lanthanum iron trioxide' , ?? calculation = 'relax' , ?? restart_mode = 'from_scratch' , ?? outdir = './tmp' , ?? pseudo_dir = '/home/mmc1/Isaac/Database/pseudo' , ?? prefix = 'LaFeO3' ?? tstress = .true. , ?? tprnfor = .true. , / ?&SYSTEM ?? ibrav = 0, ?? celldm(1) = 1.88972599, ?? nat = 20, ?? ntyp = 3, ?? ecutwfc = 30, ?? ecutrho = 180, ?? occupations='smearing', ?? smearing='fermi-dirac', ?? degauss=0.003, ?? nbnd=100 / ?&ELECTRONS ??? conv_thr = 1.0D-8 ??? mixing_beta = 0.2, / ?&IONS / ATOMIC_SPECIES La? 138.90547? La.pbe-nsp-van.UPF Fe? 55.845 Fe.pbe-sp-van.UPF O?? 15.9994??? O.pbe-van_ak.UPF ATOMIC_POSITIONS (alat) La?? 5.480309665?? 0.240974213?? 2.040583541 La?? 2.768580041?? 2.623415748?? 5.871909024 La?? 0.125929758?? 5.328725697?? 5.872278092 La?? 2.837062337?? 2.943777597?? 2.040321457 Fe?? 2.804119670?? 0.079259434?? 0.124381100 Fe?? 0.090161931?? 2.784629928?? 0.124464594 Fe?? 0.090550476?? 2.784069791?? 3.956344867 Fe?? 2.803512286?? 0.078896836?? 3.956649267 O??? 0.492683961?? 2.719063162?? 2.041034007 O??? 3.990006659?? 1.601358679?? 0.430113049 O??? 1.278655713?? 1.263534852?? 7.483004364 O??? 3.206366832?? 0.147913800?? 5.871811421 O??? 1.290286247?? 1.275121803?? 4.267479060 O??? 4.000940819?? 1.590141810?? 3.643839813 O??? 5.110886402?? 2.849632874?? 5.871855372 O??? 1.617801792?? 3.965799341?? 7.482269624 O??? 2.400959061?? 0.015175342?? 2.040634351 O??? 4.328177504?? 4.304566127?? 0.429427065 O??? 4.316249537?? 4.292779400?? 3.644375279 O??? 1.606159309?? 3.977563566?? 4.268124653 K_POINTS automatic ? 4 4 3?? 0 0 0 CELL_PARAMETERS ?? 5.422746787?? 0.000196915?? 0.05859 ?? 0.000111067?? 5.406209313?? 0.76704 ?? 0.05694? -0.77752?? 7.660061950 ? ? Thanks Isaac Wiafe Boateng MPhil Student Theoretical and Computational Chemistry Lab KNUST, Kumasi - Ghana -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140707/c2a745b5/attachment.html
