<span class="q"><font size="4">Dear stefano</font><br><br><font size="4"><span style="font-size: 10pt; color: rgb(68, 68, 68); font-family: Verdana;"></span>Thank for you answer ,but I check that the atomic configuration by use of xcrysden and find non atoms overlap.
</font><font size="4">But when I use <span style="background-color: rgb(51, 51, 153); color: rgb(51, 51, 153);">
<span style="background-color: rgb(255, 255, 255);">one cpu</span></span>
instead of parallel conculation ,there is no problem </font><font size="4">(ecutwfc=60,ecutrho=300.0</font><font size="4">.
).</font><br><font size="4">Besides ecutwfc = ?</font><font size="4">should be reasonable for Mn.<br><br></font><font size="4">parallel conculation error information is displayed</font><br><font size="4">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br> from cdiaghg : error # 686<br> info =/= 0<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>rank 0 in job 21 node02_37027 caused collective abort of all ranks
<span><br> exit status of rank 0: killed by signal 9<br><br><br></span></font><font size="4"><br><br>Thank you very much!<br>Best regards<br>zhentangwang</font></span><br><br><div><span class="gmail_quote">2007/12/20, zhentang wang <
<a href="mailto:wangzhentang@gmail.com">wangzhentang@gmail.com</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><span class="q">
<font size="4">Dear stefano</font><br><br><font size="4"><span style="font-size: 10pt; color: rgb(68, 68, 68); font-family: Verdana;"></span>Thank for you answer ,but I check that the atomic configuration by use of xcrysden and find non atoms overlap.
</font><font size="4">But when I use <span style="background-color: rgb(51, 51, 153); color: rgb(51, 51, 153);">
<span style="background-color: rgb(255, 255, 255);">one cpu</span></span>
instead of parallel conculation ,there is no problem </font><font size="4">(ecutwfc=60,ecutrho=300.0</font><font size="4">.
).</font><br><font size="4">Besides ecutwfc = ?</font><font size="4">should be reasonable for Mn.<br><br></font><font size="4">parallel conculation error information is displayed</font><br><font size="4">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br> from cdiaghg : error # 686<br> info =/= 0<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>rank 0 in job 21 node02_37027 caused collective abort of all ranks
<span><br> exit status of rank 0: killed by signal 9<br><br><br></span></font><font size="4"><br><br>Thank you very much!<br>Best regards<br>zhentangwang</font><br><br></span><div><span class="gmail_quote">2007/12/19, zhentang wang <
<a href="mailto:wangzhentang@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">wangzhentang@gmail.com</a>>:</span><div><span class="e" id="q_116f62ef29af7021_2"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<font size="4">
Dear stefano</font><br><br><font size="4"><span style="font-size: 10pt; color: rgb(68, 68, 68); font-family: Verdana;"></span>Thank for you answer ,but I check that the atomic configuration by use of xcrysden and find non atoms overlap.
</font><font size="4">But when I use <span style="background-color: rgb(51, 51, 153); color: rgb(51, 51, 153);">
<span style="background-color: rgb(255, 255, 255);">one cpu</span></span>
instead of parallel conculation ,there is no problem </font><font size="4">(ecutwfc=60,ecutrho=300.0</font><font size="4">.
).</font><br><font size="4">Besides ecutwfc = ?</font><font size="4">should be reasonable for Mn.<br><br></font><font size="4">parallel conculation error information is displayed</font><br><font size="4">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<br> from cdiaghg : error # 686<br> info =/= 0<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>rank 0 in job 21 node02_37027 caused collective abort of all ranks
<span><br> exit status of rank 0: killed by signal 9<br><br><br></span></font><font size="4"><br><br>Thank you very much!<br>Best regards<br>zhentangwang</font><br><div><span class="gmail_quote">2007/12/19, Stefano de Gironcoli <
<a href="mailto:degironc@sissa.it" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">degironc@sissa.it</a>>:</span><div><span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
the first error is related to a scf calculation that did not
<br>converged...this may be due to various causes. have you checked that the<br>atomic configuration is reasonable and non atoms overlap ?<br>the second error is an error in diagonalization ... it means that your<br>hamiltonian is probably corrupted or very strange ... have you checked
<br>that the atomic configuration is reasonable and non atoms overlap ?<br>22 + 100 Ry should be reasonable for Ga and As but are probably too<br>small for Mn<br><br>stefano<br><br><br>zhentang wang wrote:<br>> Dear pwscf users,
<br>><br>> I am runing in parallel a relax conculation ,and there are some<br>> problems to ask.<br>><br>> cluster Set up<br>><br>> pwscf versin: 3.2.3<br>><br>> compiler: ifort I_fc_p_10.0.23
mkl9.1.023<br>><br>> mpi: moich2-1.0.06<br>> system : cluster xeon 5345 (64bit)<br>><br>> Input<br>> &control<br>> calculation='relax',<br>> restart_mode='from_scratch',
<br>> prefix='GaMnAs',<br>> pseudo_dir = '/home/ztwang/PP',<br>> outdir='tmp',<br>> tprnfor=.true.,<br>> disk_io='high',<br>> verbosity='high',
<br>> /<br>> &system<br>> ibrav=1, celldm(1) = 21.0,<br>> nat=65, ntyp=3,<br>> ecutwfc=60,<br>> ecutrho=360.0,<br>> starting_magnetization(1)=0.3,<br>> starting_magnetization(2)=
0.0,<br>> nspin=2,<br>> occupations='smearing',<br>> degauss=0.02,<br>> smearing='cold',<br>> /<br>> &electrons<br>> mixing_beta = 0.5<br>> conv_thr =
1.0d-6<br>> mixing_mode='local-TF'<br>> /<br>> &ions<br>> //<br>> ATOMIC_SPECIES<br>> Mn 54.938049 MnPZus_15e.vdb.DB.UPF<br>> Ga 69.723 Ga.pz-bhs.UPF<br>> As 74.92160
As.pz-bhs.UPF<br>> ATOMIC_POSITIONS<br>> Mn 0.250000000 0.250000000 0.250000000<br>> Ga 0.000000000 0.000000000 0.000000000<br>> Ga 0.000000000 0.250000000 0.250000000
<br>> Ga 0.250000000 0.000000000 0.250000000<br>> Ga 0.250000000 0.250000000 0.000000000<br>> As 0.125000000 0.125000000 0.125000000<br>> As 0.125000000 0.375000000
0.375000000<br>> As 0.375000000 0.125000000 0.375000000<br>> As 0.375000000 0.375000000 0.125000000<br>> Ga 0.000000000 0.000000000 0.500000000<br>> Ga 0.000000000
0.250000000 0.750000000<br>> Ga 0.250000000 0.000000000 0.750000000<br>> Ga 0.250000000 0.250000000 0.500000000<br>> As 0.125000000 0.125000000 0.625000000<br>
> As 0.125000000 0.375000000 0.875000000<br>> As 0.375000000 0.125000000 0.875000000<br>> As 0.375000000 0.375000000 0.625000000<br>> Ga 0.000000000 0.500000000
0.000000000<br>> Ga 0.000000000 0.750000000 0.250000000<br>> Ga 0.250000000 0.500000000 0.250000000<br>> Ga 0.250000000 0.750000000 0.000000000<br>> As 0.125000000
0.625000000 0.125000000<br>> As 0.125000000 0.875000000 0.375000000<br>> As 0.375000000 0.625000000 0.375000000<br>> As 0.375000000 0.875000000 0.125000000<br>
> Ga 0.000000000 0.500000000 0.500000000<br>> Ga 0.000000000 0.750000000 0.750000000<br>> Ga 0.250000000 0.500000000 0.750000000<br>> Ga 0.250000000 0.750000000
0.500000000<br>> As 0.125000000 0.625000000 0.625000000<br>> As 0.125000000 0.875000000 0.875000000<br>> As 0.375000000 0.625000000 0.875000000<br>> As 0.375000000
0.875000000 0.625000000<br>> Ga 0.500000000 0.000000000 0.000000000<br>> Ga 0.500000000 0.250000000 0.250000000<br>> Ga 0.750000000 0.000000000 0.250000000<br>
> Ga 0.750000000 0.250000000 0.000000000<br>> As 0.625000000 0.125000000 0.125000000<br>> As 0.625000000 0.375000000 0.375000000<br>> As 0.875000000 0.125000000
0.375000000<br>> As 0.875000000 0.375000000 0.125000000<br>> Ga 0.500000000 0.000000000 0.500000000<br>> Ga 0.500000000 0.250000000 0.750000000<br>> Ga 0.750000000
0.000000000 0.750000000<br>> Ga 0.750000000 0.250000000 0.500000000<br>> As 0.625000000 0.125000000 0.625000000<br>> As 0.625000000 0.375000000 0.875000000<br>
> As 0.875000000 0.125000000 0.875000000<br>> As 0.875000000 0.375000000 0.625000000<br>> Ga 0.500000000 0.500000000 0.000000000<br>> Ga 0.500000000 0.750000000
0.250000000<br>> Ga 0.750000000 0.500000000 0.250000000<br>> Ga 0.750000000 0.750000000 0.000000000<br>> As 0.625000000 0.625000000 0.125000000<br>> As 0.625000000
0.875000000 0.375000000<br>> As 0.875000000 0.625000000 0.375000000<br>> As 0.875000000 0.875000000 0.125000000<br>> Ga 0.500000000 0.500000000 0.500000000<br>
> Ga 0.500000000 0.750000000 0.750000000<br>> Ga 0.750000000 0.500000000 0.750000000<br>> Ga 0.750000000 0.750000000 0.500000000<br>> As 0.625000000 0.625000000
0.625000000<br>> As 0.625000000 0.875000000 0.875000000<br>> As 0.875000000 0.625000000 0.875000000<br>> As 0.875000000 0.875000000 0.625000000<br>> K_POINTS {automatic}
<br>> 2 2 2 1 1 1<br>><br>> error information was found, it displyed<br>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<br>> End of self-consistent calculation<br>> convergence NOT achieved, stopping<br>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<br>><br>> And then I change ecutwfc=40,ecutrho=200.0<br>> error information was found, it displyed<br>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%<br>> from cdiaghg : error # 679<br>> info =/= 0<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>> rank 0 in job 16 node01_33013 caused collective abort of all ranks
<br>> exit status of rank 0: killed by signal 9<br>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>><br>> And then I change ecutwfc=22,ecutrho=
100.0,there is also no<br>> problem.but I think total energy may be not accurate.<br>> I wonder if this is a problem with the system or a problem of the<br>> grogram(MPI) or a problem with input setting.<br>>
<br>><br>><br>><br>> Thank you very much in advance,<br>><br>> Best regards<br>><br>><br>><br>><br>><br>><br>> ------------------------------------------------------------------------
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