*Dear Gabriele * *Thank you for your comment. I know that you and co-workers attempt perseveringly so I apperciate from your efforts but I mention some points :
1 ) All of examples ( 35 examples ) has been run successfully. 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 Gigabyte DDR3). 3 ) I tested a case . I used informations related to 01 example ( Si - scf ). I constructed a input file from a imaginary 13-atom Si cluster that is different from previous input file in type of atoms and pseudopotential. Then I run scf calculation both of them.* *Input File related to Au : &control calculation='scf' title='Au13Cluster' 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 =40.0, ecutrho=400.0, occupations='smearing',smearing='gaussian',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 * *After of several minutes, the result was * * Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 110.74 Mb ( 84386, 86) NL pseudopotentials 217.61 Mb ( 84386, 169) Each V/rho on FFT grid 51.50 Mb (3375000) Each G-vector array 9.18 Mb (1203541) G-vector shells 0.03 Mb ( 3661) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.11 Mb ( 86, 86) Each <psi_i|beta_j> matrix 0.22 Mb ( 169, 86) Arrays for rho mixing 411.99 Mb (3375000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.356687 starting charge 142.84904, renormalised to 143.00000 negative rho (up, down): 0.357E+00 0.000E+00 Starting wfc are 117 atomic wfcs total cpu time spent up to now is 255.53 secs per-process dynamical memory: 1035.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.50 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.1 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pw.x 000000000052089C addusdens_ 27 addusdens.f90 pw.x 00000000004DCB76 sum_band_ 153 sum_band.f90 pw.x 000000000044B7D7 electrons_ 287 electrons.f90 pw.x 000000000040BA6E MAIN__ 92 pwscf.f90 pw.x 000000000040B8DC Unknown Unknown Unknown libc.so.6 00002B500B54CABD Unknown Unknown Unknown pw.x 000000000040B7D9 Unknown Unknown Unknown* *Now , for input file related Si * *&control calculation='scf title='Si13Cluster restart_mode='from_scratch outdir='./tmp prefix='Si13 etot_conv_thr=1.0D-4 pseudo_dir = './ / &system ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, ecutwfc =40.0, ecutrho=400.0, occupations='smearing',smearing='mp',degauss= 0.01, nspin=1, / &electrons electron_maxstep=100, diagonalization='cg', conv_thr=1.0D-6, mixing_beta=0.5, / &ions / &cell / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS {angstrom} Si 0.000 0.000 0.000 Si 0.000 4.844 7.833 Si 4.844 7.833 0.000 Si 4.844 7.833 9.688 Si 9.688 4.844 1.855 Si 1.855 0.000 4.844 Si 1.855 9.688 4.844 Si 4.844 1.855 9.688 Si 7.833 9.688 4.844 Si 4.844 1.855 0.000 Si 9.688 4.844 7.833 Si 7.833 0.000 4.844 Si 0.000 4.844 1.855 K_POINTS {automatic} 2 2 2 1 1 1 * *And the result was :* *............... ............... iteration # 50 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.38E-05, avg # of iterations = 3.8 negative rho (up, down): 0.442E-07 0.000E+00 total cpu time spent up to now is 7717.21 secs total energy = -97.69548088 Ry Harris-Foulkes estimate = -97.70290819 Ry estimated scf accuracy < 0.46657030 Ry iteration # 51 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.38E-05, avg # of iterations = 3.0 negative rho (up, down): 0.250E-07 0.000E+00 total cpu time spent up to now is 7843.25 secs total energy = -97.69672289 Ry Harris-Foulkes estimate = -97.69637710 Ry estimated scf accuracy < 0.33411951 Ry ................... ................... ...................* *and continues : The simulation was done simply !!!!!!* *Dear Gabriele I have almost waste one month because of this problem and I diddnot solve problem. With regard to 1,2,3 points , Are you agree with me that the source of problem is only and only pseudopotential ? Best wishes. Reza.Shidpour Institute for Nanoscienec and Nanotechnology, Sharif University of Technology (SUT) * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/26126eee/attachment.htm