<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hello all,<br>I am getting different results for PWCOND calculations of same system if different number of processors are used. My system is of x86_64 architacture with dual cpu quad core xeon machine (total 8 cores). Total memory is 8 GB. Here LAM-MPI-7.1.4 is compiled with intel fortran-10.1.12 and intel MKL-10.0.1.013 is used. More Surprisingly, we can get same results with 2 and 8 cores while for results (value of Transmission coefficient and eigen channels) with 4 processors are very different. In some cases results are same and sometimes they differ. Where the things may going wrong?<br>Input files for al.scf, al-c7-al.scf and al-c7-al.cond are here:<br>-------------------------------<br>al.scf<br><br>&CONTROL<br> calculation = 'scf'<br>
restart_mode= 'from_scratch'<br> prefix = 'al_nc'<br> pseudo_dir = '/home/sagar/espresso-4.0/pseudo/'<br> outdir = '/home/sagar/sagar_espresso_tmp/'<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 22.9679,<br> celldm(3) = 0.333,<br> nat = 9,<br> ntyp = 1,<br> ecutwfc = 30.0,<br> ecutrho = 180.0,<br> occupations = "smearing",<br> smearing = "methfessel-paxton",<br> degauss = 0.01,<br> /<br> &ELECTRONS<br> conv_thr = 1.d-12,<br> mixing_beta =
0.5,<br> /<br> ATOMIC_SPECIES<br> Al 26.98 Al.vbc.UPF<br>ATOMIC_POSITIONS <br>Al 0.0 0.0 0.0 <br>Al 0.333 0.0 0.0<br>Al 0.0 0.333 0.0 <br>Al 0.333 0.333 0.0 <br>Al .1665 .1665 0.0 <br>Al 0.0 0.1665 0.1665 <br>Al 0.1665 0.0 0.1665 <br>Al 0.333 0.1665 0.1665 <br>Al 0.1665 0.333 0.1665 <br>K_POINTS (automatic)<br> 1 1 2 1 1 1<br><br><br>---------------------------------------<br>al-c7-al.scf<br><br>&CONTROL<br> calculation = 'scf'<br> restart_mode= 'from_scratch'<br> prefix = 'al_7c_al-nc'<br> pseudo_dir = '/home/sagar/espresso-4.0/pseudo/'<br> outdir = '/home/sagar/sagar_espresso_tmp/'<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) =
22.9679,<br> celldm(3) = 1.7884518095,<br> nat = 38,<br> ntyp = 2,<br> ecutwfc = 30.0,<br> ecutrho = 180.0,<br> occupations = 'smearing'<br> smearing = 'methfessel-paxton'<br> degauss = 0.01,<br> /<br> &ELECTRONS<br> conv_thr = 1.d-8,<br> mixing_beta = 0.5,<br> /<br> ATOMIC_SPECIES<br> Al 26.98 Al.vbc.UPF<br> C 12.01 C.pz-vbc.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Al 0.0000000 0.0000000 0.0000000<br>Al 4.0509582 0.0000000 0.0000000<br>Al
0.0000000 4.0473120 0.0000000<br>Al 4.0509582 4.0509582 0.0000000<br>Al 2.0236560 2.0236560 0.0000000<br>Al 0.0000000 2..0236560 2.0236560<br>Al 2.0236560 0.0000000 2.0236560<br>Al 4.0509582 2.0236560 2.0236560<br>Al 2.0236560 4.0513593 2.0236560<br>Al 0.0000000 0.0000000 4.0513593<br>Al 4.0509582 0..0000000 4.0513593<br>Al 0.0000000 4.0473120 4.0513593<br>Al 4.0509582 4.0509582
4.0513593<br>Al 2.0236560 2.0236560 4.0513593<br>Al 0.0000000 2.0236560 6.0709680<br>Al 2.0236560 0.0000000 6.0709680<br>Al 4.0509582 2.0236560 6.0709680<br>Al 2.0236560 4.0513593 6.0709680<br>C 2.0236560 2.0236560 7.0709680<br>C 2.0236560 2.0236560 8.3381604<br>C 2.0236560 2.0236560 9.6053528<br>C 2.0236560 2.0236560 10.8725452<br>C 2.0236560 2.0236560 12.1397376<br>C 2.0236560
2.0236560 13.40693<br>C 2.0236560 2.0236560 14.6741224<br>Al 0.0000000 2.0236560 15.6741224<br>Al 2.0236560 0.0000000 15.6741224<br>Al 4.0513593 2.0236560 15.6741224<br>Al 2.0236560 4.0513593 15.6741224<br>Al 0.0000000 0.0000000 17.6937311<br>Al 4.0513593 0.0000000 17.6937311<br>Al 0.0000000 4.0513593 17.6937311<br>Al 4.0513593 4.0513593 17.6937311<br>Al 2.0236560 2.0236560
17.6937311<br>Al 0.0000000 2.0236560 19.7133398<br>Al 2.0236560 0.0000000 19.7133398<br>Al 4.0513593 2.0236560 19.7133398<br>Al 2.0236560 4.0513593 19.7133398<br>K_POINTS (automatic)<br> 1 1 2 1 1 1<br>------------------------------------------------------<br>al-c7-al.cond<br><br>&inputcond<br> outdir = '/home/sagar/sagar_espresso_tmp/'<br> tran_file ='al-c7-al-tran'<br> ikind = 1<br> iofspin = 1<br> prefixl = 'al-nc'<br> prefixs = 'al_7c_al-nc'<br> energy0 = 4.0<br> denergy = -0.1 <br> ewind = 2<br> ecut2d =
20.0<br> epsproj = 1.d-8<br> nz1 = 7<br> delgep = 5.d-10<br> /<br> 1<br> 0.0 0.0 1.0<br> 11<br>----------------------------------------------------------<br> Thank you<br> <br><br>Sagar Ambavale<br>Research Student<br>The M.S. Uni. Of Baroda<br>India<br><br></div></div><br>
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