Dear QE Developers and Users I use PWSCF for simulation of Au13 cluster. I complied software completely and I run all of examples without error.
My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = UBUNTU 9.10) but the software stops with segmentation fault error (code 174) frequently. I studied user-guide and writings in forum and I performed these actions : 1) all of libraries are compiled completely (ifort & mkl & ic). 2) I checked position of atoms with xcrysden and I did not found any problem. 3) I used almost of US pseudopotentials for Au in site and all of them have problem. 4) I tried to use diagonalization='cg' but this error remained. Is it possible that all of PP-US related to Au are bad pseudopotential, typically with a ghost, or a USPP giving non-positive charge density, leading to a violation of positiveness of the S matrix appearing in the USPP formalism ? OR Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack of suitable USPP? I really appreciate you for solving this problem. My input file : &control calculation='relax' title='Au13' restart_mode='from_scratch' outdir='./tmp' prefix='Au13' etot_conv_thr=1.0D-4 pseudo_dir = './' / &system ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, ecutwfc =52.0, ecutrho=520.0, occupations='smearing',smearing='mv',degauss=0.01, nspin=1, / &electrons electron_maxstep=100, diagonalization='cg', conv_thr=1.0D-6, mixing_beta=0.5, / &ions ion_dynamics='bfgs' / &cell / ATOMIC_SPECIES Au 196.97 Au.pbe-nd-van.UPF ATOMIC_POSITIONS {angstrom} Au 4.844 4.844 4.844 Au 0.000 4.844 7.833 Au 4.844 7.833 0.000 Au 4.844 7.833 9.688 Au 9.688 4.844 1.855 Au 1.855 0.000 4.844 Au 1.855 9.688 4.844 Au 4.844 1.855 9.688 Au 7.833 9.688 4.844 Au 4.844 1.855 0.000 Au 9.688 4.844 7.833 Au 7.833 0.000 4.844 Au 0.000 4.844 1.855 K_POINTS {automatic} 2 2 2 1 1 1 Reza . Shidpour SUT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/f5de871e/attachment-0001.htm