<b>Dear Gabriele </b><br><br><b>Thank you for your comment. I know that you and co-workers attempt perseveringly so <br>I apperciate from your efforts but I mention some points :<br><br>1 ) All of examples ( 35 examples ) has been run successfully.<br>
2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 Gigabyte DDR3).<br>3 ) I tested a case . I used informations related to 01 example ( Si - scf ).<br> I constructed a input file from a imaginary 13-atom Si cluster that is different from<br>
previous input file in type of atoms and pseudopotential. Then I run scf calculation both of them.</b><br><br><i>Input File related to Au :<br><br> &control<br> calculation='scf'<br> title='Au13Cluster'<br>
restart_mode='from_scratch'<br> outdir='./tmp'<br> prefix='Au13'<br> etot_conv_thr=1.0D-4<br> pseudo_dir = './'<br> /<br> &system<br> ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1,<br>
ecutwfc =40.0, ecutrho=400.0,<br> occupations='smearing',smearing='gaussian',degauss=0.01,<br> nspin=1,<br> /<br> &electrons<br> electron_maxstep=100,<br> diagonalization='cg',<br>
conv_thr=1.0D-6,<br> mixing_beta=0.5,<br> /<br>&ions<br> ion_dynamics='bfgs'<br>/<br>&cell<br>/<br><br>ATOMIC_SPECIES<br> Au 196.97 Au.pbe-nd-van.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Au 4.844 4.844 4.844<br>
Au 0.000 4.844 7.833<br>Au 4.844 7.833 0.000<br>Au 4.844 7.833 9.688<br>Au 9.688 4.844 1.855<br>Au 1.855 0.000 4.844<br>Au 1.855 9.688 4.844<br>Au 4.844 1.855 9.688<br>
Au 7.833 9.688 4.844<br>Au 4.844 1.855 0.000<br>Au 9.688 4.844 7.833<br>Au 7.833 0.000 4.844<br>Au 0.000 4.844 1.855<br>K_POINTS {automatic}<br>2 2 2 1 1 1 </i><br><br>
<br><b>After of several minutes, the result was </b><br><br><br> <i> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 110.74 Mb ( 84386, 86)<br> NL pseudopotentials 217.61 Mb ( 84386, 169)<br>
Each V/rho on FFT grid 51.50 Mb (3375000)<br> Each G-vector array 9.18 Mb (1203541)<br> G-vector shells 0.03 Mb ( 3661)<br> Largest temporary arrays est. size (Mb) dimensions<br>
Each subspace H/S matrix 0.11 Mb ( 86, 86)<br> Each <psi_i|beta_j> matrix 0.22 Mb ( 169, 86)<br> Arrays for rho mixing 411.99 Mb (3375000, 8)<br><br> Initial potential from superposition of free atoms<br>
Check: negative starting charge= -0.356687<br><br> starting charge 142.84904, renormalised to 143.00000<br><br> negative rho (up, down): 0.357E+00 0.000E+00<br> Starting wfc are 117 atomic wfcs<br><br>
total cpu time spent up to now is 255.53 secs<br><br> per-process dynamical memory: 1035.0 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 51.00 Ry beta=0.50<br> CG style diagonalization<br>
ethr = 1.00E-02, avg # of iterations = 2.1<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>pw.x 000000000052089C addusdens_ 27 addusdens.f90<br>
pw.x 00000000004DCB76 sum_band_ 153 sum_band.f90<br>pw.x 000000000044B7D7 electrons_ 287 electrons.f90<br>pw.x 000000000040BA6E MAIN__ 92 pwscf.f90<br>
pw.x 000000000040B8DC Unknown Unknown Unknown<br>libc.so.6 00002B500B54CABD Unknown Unknown Unknown<br>pw.x 000000000040B7D9 Unknown Unknown Unknown</i><br>
<br><br> <b>Now , for input file related Si </b><br><br><i>&control<br> calculation='scf<br> title='Si13Cluster<br> restart_mode='from_scratch<br> outdir='./tmp<br> prefix='Si13<br> etot_conv_thr=1.0D-4<br>
pseudo_dir = './<br> /<br> &system<br> ibrav= 2, celldm(1) = 38,nat= 13, ntyp= 1, <br> ecutwfc =40.0, ecutrho=400.0, <br> occupations='smearing',smearing='mp',degauss= 0.01, <br> nspin=1,<br>
/<br> &electrons<br> electron_maxstep=100,<br> diagonalization='cg', <br> conv_thr=1.0D-6,<br> mixing_beta=0.5,<br> /<br>&ions<br> <br>/<br>&cell<br>/<br><br>ATOMIC_SPECIES<br> Si 28.086 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>Si 0.000 0.000 0.000<br>Si 0.000 4.844 7.833<br>Si 4.844 7.833 0.000<br>Si 4.844 7.833 9.688<br>Si 9.688 4.844 1.855<br>Si 1.855 0.000 4.844<br>
Si 1.855 9.688 4.844<br>Si 4.844 1.855 9.688<br>Si 7.833 9.688 4.844<br>Si 4.844 1.855 0.000<br>Si 9.688 4.844 7.833<br>Si 7.833 0.000 4.844<br>Si 0.000 4.844 1.855<br>
K_POINTS {automatic}<br>2 2 2 1 1 1<br></i><br><b>And the result was :</b><br><br><i>...............<br>...............<br>iteration # 50 ecut= 40.00 Ry beta=0.50<br> CG style diagonalization<br> ethr = 2.38E-05, avg # of iterations = 3.8<br>
<br> negative rho (up, down): 0.442E-07 0.000E+00<br><br> total cpu time spent up to now is 7717.21 secs<br><br> total energy = -97.69548088 Ry<br> Harris-Foulkes estimate = -97.70290819 Ry<br>
estimated scf accuracy < 0.46657030 Ry<br><br> iteration # 51 ecut= 40.00 Ry beta=0.50<br> CG style diagonalization<br> ethr = 2.38E-05, avg # of iterations = 3.0<br><br> negative rho (up, down): 0.250E-07 0.000E+00<br>
<br> total cpu time spent up to now is 7843.25 secs<br><br> total energy = -97.69672289 Ry<br> Harris-Foulkes estimate = -97.69637710 Ry<br> estimated scf accuracy < 0.33411951 Ry<br>
...................<br>...................<br>...................</i><br><b>and continues : The simulation was done simply !!!!!!</b><br><br><br><b>Dear Gabriele<br><br>I have almost waste one month because of this problem and I diddnot solve problem.<br>
<br>With regard to 1,2,3 points , Are you agree with me that the source of problem is only and only pseudopotential ?<br><br>Best wishes.<br><br>Reza.Shidpour<br>Institute for Nanoscienec and Nanotechnology,<br>Sharif University of Technology (SUT)<br>
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