<div dir="ltr">Dear all:<div><br></div><div style>I had a problem to get the orbital charge density. The complied pp.x works for pbe functional calculations. However, it dose not work for pbe0 calculations giving below error message:</div>
<div style><br></div><div style>----error massage-------</div><div style><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div>
<div>pp.x 0000000000530660 divide_et_impera_ 82 divide_et_impera.f90</div><div>pp.x 00000000004EEEA5 read_file_ 158 read_file.f90</div><div>pp.x 000000000040941E MAIN__ 42 postproc.f90</div>
<div>pp.x 0000000000408E1C Unknown Unknown Unknown</div><div>libc.so.6 0000003B9701D994 Unknown Unknown Unknown</div><div>pp.x 0000000000408D29 Unknown Unknown Unknown</div>
<div>---------------------------------</div><div style><br></div><div style>This is the whole output file.</div><div style><div>----output file-------</div><div></div></div><div style><div> Program POST-PROC v.4.3.2 starts on 9Apr2013 at 11:38:23</div>
<div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></div>
<div><br></div><div> Parallel version (MPI), running on 32 processors</div><div> K-points division: npool = 2</div><div> R & G space division: proc/pool = 16</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div>
<div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><div>---------------------------------</div></div><div><br></div></div><div style>Does anyone know this problem?<br></div><div style><br></div>
<div style>For your information, I attached the input file for pw.x and pp.x below. Thank you.</div><div style><br></div><div style>Junhyeok Bang.</div><div style><br></div><div style>input for pw.x-----------------------------------</div>
<div style><div> &control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div> pseudo_dir='/home/jbang/scratch_project/work_espresso/pot/'</div><div> outdir='./caldata'</div>
<div> prefix='SiHYBRID',</div><div> tprnfor=.TRUE.</div><div> tstress =.TRUE.</div><div> /</div><div> &system</div><div> input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,</div><div> exx_fraction = 0.25</div>
<div> ibrav=1, celldm(1)=30.78365083894424738792,</div><div> nat= 216, ntyp=2,</div><div> nbnd = 500</div><div> ecutwfc = 25</div><div> tot_charge = 0.0</div><div> occupations = smearing</div><div> degauss = 0.001</div>
<div> smearing = fermi-dirac</div><div> nspin = 2</div><div> starting_magnetization(1) = 1.0</div><div> starting_magnetization(2) = 0.0</div><div> /</div><div> &electrons</div><div> conv_thr = 5.0d-7</div>
<div> mixing_beta = 0.3</div><div> diagonalization = 'david'</div><div> /</div><div>ATOMIC_SPECIES</div><div> Si 28.0860 Si.pbe-mt_fhi.UPF</div><div> P 30.9740 P.pbe-mt_fhi.UPF</div><div>ATOMIC_POSITIONS (crystal)</div>
<div style><atomic positions></div><div style><div>K_POINTS automatic</div><div>1 1 1 0.0 0.0 0.0</div><div>-----------------------------------<br></div></div></div><div>input for pp.x-----------------------------------<br>
</div><div><div> &inputpp</div><div> prefix = 'SiHYBRID'</div><div> outdir = './caldata'</div><div> filplot = 'SiWAVE3D'</div><div> plot_num = 7</div><div> kpoint = 1</div>
<div> kband = 433</div><div> lsign = .TRUE.</div><div> /</div><div> &plot</div><div> iflag = 3</div><div> output_format = 4</div><div> fileout = 'SIWAVE'</div><div> x0(1) = 0.000, x0(2) = 0.000, x0(3) = 0.000,</div>
<div> e1(1) = 1.000, e1(2) = 0.000, e1(3) = 0.000,</div><div> e2(1) = 0.000, e2(2) = 1.000, e2(3) = 0.000,</div><div> e3(1) = 0.000, e3(2) = 0.000, e3(3) = 1.000,</div><div> nx = 100, ny = 100, nz = 100</div><div>
/</div><div>-----------------------------------<br></div></div><div><br></div></div></div>