<div dir="ltr"><div>Dear Ebad,</div><div><br></div><div>Regarding the former of your two emails: is this the whole output file? Because the calculation did not terminate properly. That's why the printing of the .pdos files didn't happen. I have just run the same input file with the precompiled serial version of CP2K 4.1 I have on my workstation, and it finished properly, and printed the .pdos files. Take a look at the attached output and compare to yours -- they are virtually identical up until line 544 of my output, where your output suddenly stops.<br></div><div><br></div><div>Are you sure your executable is well compiled? Could you try with a different compilation, or on a different machine? Do other calculations finish successfully, is this issue just related to this one?<br></div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 11 Feb 2020 at 11:21, Zubair Al Ebad <<a href="mailto:zubair...@gmail.com">zubair...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>However, when I changed the PRINT_LEVEL to DEBUG, I got some additional output files but no .pdos files. I'm attaching my input file and the output files i got. It will be very helpful if you could find me a solution.</div><div><br></div><div>Thanks in advance....<br></div><div><br></div><div>Yours sincerely,</div><div>Ebad<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 11, 2020 at 4:13 PM Zubair Al Ebad <<a href="mailto:zubair...@gmail.com" target="_blank">zubair...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Patrick,</div><div>Thank you very much for your kind concern.</div><div>I've changed my input file by setting pdos ON but still not getting any .pdos file....I've used the terminal command-- mpirun -n 2 cp2k.popt -i graphene_pdos.inp -o graphene_pdos.out & <br></div><div><br></div><div>Here's my input and only output file attached....<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Feb 9, 2020 at 1:21 PM Patrick Gono <<a href="mailto:patri...@gmail.com" target="_blank">patri...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Ebad,<div><br></div><div>You use PRINT_LEVEL MEDIUM in your GLOBAL section, but the .pdos files are by default when PRINT_LEVEL is set to DEBUG only.</div><div><br></div><div>You simply need to manually switch on the printing of the desired quantity:</div><div>&PRINT</div><div> &PDOS <b>ON</b></div><div><b> </b>...</div><div><b> </b>&END PDOS</div><div>&END PRINT</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 9 Feb 2020 at 02:28, Ebad <<a href="mailto:zubair...@gmail.com" target="_blank">zubair...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>hello everyone!!</div><div>I'm trying to get the pdos of graphene. After running the code, i got the output file, but no .pdos file....</div><div>it will be very helpful if i could get a solution....</div><div><br></div><div>I'm giving my input and output files...Thanks in advance!!!<br></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2ddfd731-c0b5-47d9-b6be-d47d7886e396%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/2ddfd731-c0b5-47d9-b6be-d47d7886e396%40googlegroups.com</a>.<br> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAPL1_v_bbW14%3DZXOEkH4KYty7nkBVcm16U5zuoHA0q6o8pV4RA%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAPL1_v_bbW14%3DZXOEkH4KYty7nkBVcm16U5zuoHA0q6o8pV4RA%40mail.gmail.com</a>.<br> </blockquote></div> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CA%2BxBjCysqnrhWxZr2-DKz-aYEuF7nxoJr1eL58ZBxcGaGJ3tSQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CA%2BxBjCysqnrhWxZr2-DKz-aYEuF7nxoJr1eL58ZBxcGaGJ3tSQ%40mail.gmail.com</a>.<br> </blockquote></div>