[Pw_forum] "segmentation fault" in new version of ubuntu
Dear QE users! Previously I was using QE on UBUNTU-9.04, it was working fine with that. But now I am using UBUNTU -10.04 . I started doing vc-relax calculation but it is 'segmentation fault'. Can anybody please help me. Thanks alot in advance -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100914/3cf79e7c/attachment.htm
[Pw_forum] Problems with pw
On Sep 14, 2010, at 13:22 , ettore wrote: > I'm new with Quantum Espresso you are new with computers, judging from your question > Error condition encountered during test: exit status = 2 > Aborting you need to look into output file and see what the error message is. P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] "segmentation fault" in new version of ubuntu
On Sep 14, 2010, at 18:01 , mohnish pandey wrote: > 'segmentation fault'. Can anybody please help me. no later than a few days ago: http://www.democritos.it/pipermail/pw_forum/2010-September/018118.html P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] input dist.x
Dear QE users!Can someone give me an input of the tool dist.x ? Sincerely, A. S. Santos Univesidade Federal Fluminense Niter?i-Rio de Janeiro-Brasil A. S. Santos -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100914/f6bd05c4/attachment.htm
[Pw_forum] pwcond.x;nz1,ewind and epsproj
Please have a look at this post in the forum archive: http://www.democritos.it/pipermail/pw_forum/2006-August/004826.html Since you are an experienced user of this forum you should know that you may find answer to your questions by browsing the forum archives. Indeed you can find the link above in a few seconds by typing ewind epsproj site:democritos.it on google. HTH GS Envoy? de mon iPhone Le 14-set-2010 ? 13:13, "Dimpy Sharma" a ?crit : > Hi, > In the Input File Description for pwcond.x,what does the term nz1,ewind and > epsproj means and how do we choose their values in the example,I have seen > that for a 7 unit cells, the nz1 value taken is 11 and for aluminum chain > nz=1.My system contains 282 atoms with 7 unit cell,how shall I choose > nz,ewind and epsproj values? > > Thanks and regards > > DImpy > > Dimpy Sharma > ETG-Group > Tyndall National Institute > Cork > > > ___ > 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/20100914/1dca17e3/attachment.htm
[Pw_forum] Re [7] : US-PP of Au
Dear Reza, Le 13-set-2010 ? 20:49, reza shidpoor a ?crit : > > Dear Gabriele > > Thank you for your comments in pwscf forum. > > I performed your suggestion that ecut is set to 32 Ry. The structure was > relaxed So you can confirm that with this cutoff it works, do you? > and I repeated with ecut=20 , 22 Ry. Why do you want to do so? If the cutoff id too low the forces are not described correctly and the ralaxation algorithm might fail to converge. > It seems that the structure did not relaxed with this point " > > . > ... > the Fermi energy is-5.0636 ev > > !total energy =-262.94392529 Ry > Harris-Foulkes estimate =-262.94392533 Ry > estimated scf accuracy< 0.0006 Ry > > The total energy is the sum of the following terms: > > one-electron contribution =-323.90644330 Ry > hartree contribution = 178.85727642 Ry > xc contribution =-104.02662243 Ry > ewald contribution= -13.85257067 Ry > smearing contrib. (-TS) = -0.01556530 Ry > > convergence has been achieved in 2 iterations > > Forces acting on atoms (Ry/au): > > > negative rho (up, down): 0.998E-04 0.000E+00 > atom 1 type 1 force = 0.0.002237110. > atom 2 type 1 force =-0.00165978 -0.001118560. > atom 3 type 1 force = 0.00165978 -0.001118560. > > Total force = 0.003608 Total SCF correction = 0.000988 > SCF correction compared to forces is too large, reduce conv_thr Besides increasing the cutoff, you might need to decrease this threshold on order for the forces to be perfectly consistent with the total energy. > > The maximum number of steps has been reached. > > End of BFGS Geometry Optimization > Begin final coordinates > > ATOMIC_POSITIONS (angstrom) > Au 0.0 0.248435531 0.0 > Au -2.339313337 1.325352234 0.0 > Au 2.339313337 1.325352234 0.0 > End final coordinates > > > > > Questions : > > 1) The electron_maxstep is equaled 100. What is purpose of "number of states" > ? ??? You are confusing number of states with number of electrpnic steps and perhaps also with ionic steps. Please spend some time reading the manual and some examples or tutorials. > > 2) Should I consider system to be semiconducting If I want to simulate > 4-atoms cluster? If you are not sure, you can treat your system as metallic with a small smearing and then, if it turns out to have a gap, reduce/remove the smearing. GS > > > Best Regards, > Reza.Shidpour > SUT > ___ > 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/20100914/016cd9ca/attachment-0001.htm
[Pw_forum] prob with cppp.x in QE-4.2.1
Hi All, Am facing a problem with the cppp.x. in version QE-4.2.1 installed in cineca sp6. I have a negatively charged system n(H2O) + excess electron. After electronic minimization, when I tried to calculate the spin charge density with cppp.x, am getting the following error : task #13 from cppp : error # 1 IONS not found in data-file.xml My input file for cppp.x is : prefix = 'h2o-EE', fileout = 'chg-spin-elec', output = 'xsf', outdir = './', lcharge = .TRUE. ndr = 52, charge_density = 'spin', atomic_number(1) = 8, atomic_number(2) = 1, / Can anybody tell me what is the source of the problem? Regards Somesh --- Somesh Kr. Bhattacharya Post Doctoral Fellow Room No. 263, Leonardo Building, The Abdus Salam International Centre for Theoretical Physics Strada Costiera, 11 I-34014 Trieste Italy Phone: +39-040-2240399 http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100914/a4a5ea83/attachment.htm
[Pw_forum] problem using ld1.x
Dear Parwana, if you set rel_dist to 'average', for a full-relativistic configuration, then the states with j=l-1/2 and those with j=l+1/2 will be filled with the same number of electrons **per orbital**. More precisely (I'm reading from the code) if you 0<=N<=6 electrons in n orbital with l=L they will be split betwee the -1/2 and the +1/2 in the following way: occ(L-1/2) = N * (2*L) / (2*(2*L+1)) occ(L+1/2) = N * (2*(2*L+1)) / (2*L) which in your specific case gives 1.6 and 2.4 respectively. The meaning is not really clear to me, but I also don't see the point of using rel_dist='average', so maybe it is clear to you. regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
[Pw_forum] problem using ld1.x
Dear all, I am trying to build a relativistic USPP in order to check the spin-orbit effect on chromium. Here is attached my input to create the USPP. However, when I run ld1.x, I get an error: Program LD1 v.4.1starts ... Today is 10Sep2010 at 15:50:24 !!! WARNING !!! Message from routine ld1_readin: US requires at least two energies per channel 4S !!! %% from ld1_setup : error # 1 all electron wfc corresponding to pseudo-state 4P not found %% stopping ... Could you enlight me on that error? Thank you, Parwana HABIBI Ph.D student, CEA-Saclay, DSM/IRAMIS/SPCSI -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100914/89b89b12/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Cr_us_pbe_6rel.in.parwana Type: application/octet-stream Size: 896 bytes Desc: Cr_us_pbe_6rel.in.parwana Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100914/89b89b12/attachment.obj
[Pw_forum] Problems with pw
Hi there, I'm new with Quantum Espresso and I'm trying to run the examples in the examples_dir. But I always got an error, namely: Error condition encountered during test: exit status = 2 Aborting I taught it was about the pseudopotentials, but everything seems to be all right. Could someone help, me? Please best regards Ettore
[Pw_forum] Re [7] : US-PP of Au
Dear Gabriele Thank you for your comments in pwscf forum. I performed your suggestion that ecut is set to 32 Ry. The structure was relaxed and I repeated with ecut=20 , 22 Ry. It seems that the structure did not relaxed with this point " * . ... the Fermi energy is-5.0636 ev !total energy =-262.94392529 Ry Harris-Foulkes estimate =-262.94392533 Ry estimated scf accuracy< 0.0006 Ry The total energy is the sum of the following terms: one-electron contribution =-323.90644330 Ry hartree contribution = 178.85727642 Ry xc contribution =-104.02662243 Ry ewald contribution= -13.85257067 Ry smearing contrib. (-TS) = -0.01556530 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.998E-04 0.000E+00 atom 1 type 1 force = 0.0.002237110. atom 2 type 1 force =-0.00165978 -0.001118560. atom 3 type 1 force = 0.00165978 -0.001118560. Total force = 0.003608 Total SCF correction = 0.000988 SCF correction compared to forces is too large, reduce conv_thr The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates ATOMIC_POSITIONS (angstrom) Au 0.0 0.248435531 0.0 Au -2.339313337 1.325352234 0.0 Au 2.339313337 1.325352234 0.0 End final coordinates* Questions : 1) The electron_maxstep is equaled 100. What is purpose of "number of states" ? 2) Should I consider system to be semiconducting If I want to simulate 4-atoms cluster? Best Regards, Reza.Shidpour SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100913/57452288/attachment.htm
