[Wien] x optic error
Thanks for the help. It is working now. On Wed, Jun 6, 2012 at 7:36 PM, Gavin Abo gsabo at crimson.ua.edu wrote: ^M: Command not found. - Most likely the file opticpara_lapw was transferred from Windows to the Linux system. To remove the Windows carriage returns in the file (^M), try the following command in the Linux terminal: dos2unix $WIENROOT/opticpara_lapw If you don't have dos2unix on your system, some other methods are described at: http://kb.iu.edu/data/acux.html -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120606/2fd9cf3f/attachment.htm
[Wien] FW: [NDR] Delivery Failure Notice : parallel LAPW2 crash
respected prof. Blaha,i am facing problems in parallel execution, i sent an email to wien mailing list (which i recieve emails all the time) but it gives this error.please designate my email address as permitted sender host (SPF) as the error says. Also i will be very grateful for guiding me about my parallel job crashing . . . . Regards, Arshad Farhan From: postmaster at postech.ac.kr To: arshadfarhan at hotmail.com Subject: [NDR] Delivery Failure Notice : [Wien] parallel LAPW2 crash List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 6 Jun 2012 12:16:32 +0900 Your message cannot be delivered to the following recipients: Recipient :ysj at gsnu.ac.kr Reason:550 Your E-Mail Address does not designate Permitted Sender Hosts(SPF) --Forwarded Message Attachment-- From: arshadfar...@hotmail.com To: wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 6 Jun 2012 12:25:56 +0900 Subject: [Wien] parallel LAPW2 crash Dear Wien user, i'm trying to minimize the internal positions by: min -p -sp -j runsp_lapw -I -i 80 -fc 1. -p the parallel settings are: MPICH_HOME=/opt/mpi/gcc/mpich-1.2.7p1 MPICH_EXEC=$MPICH_HOME/bin/mpirun and my parallel job crashes every time with the error: forrtl: No such file or directory forrtl: severe (29): file not found, unit 21, file /home/mafarhan/WIEN2k/case2/case2.scf2up_2 Image PCRoutineLineSource sumpara004A4D9D Unknown Unknown Unknown sumpara004A38A5 Unknown Unknown Unknown sumpara00453E69 Unknown Unknown Unknown sumpara0041890F Unknown Unknown Unknown sumpara00418142 Unknown Unknown Unknown sumpara00421BDD Unknown Unknown Unknown sumpara0041203F Unknown Unknown Unknown sumpara0040CCB5 Unknown Unknown Unknown sumpara004030BA Unknown Unknown Unknown libc.so.6 00376C21D994 Unknown Unknown Unknown sumpara00402FD9 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory however, the scf cycle finishes without any error when executed without parallel tag please help me, Regards, M. Arshad Farhan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/8a9b0d71/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT1 URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/8a9b0d71/attachment.bat -- next part -- DQpZb3VyIG1lc3NhZ2UgY2FuJ3QgYmUgZGVsaXZlcmVkIHRvIHRoZSBmb2xsb3dpbmcgcmVjaXBp ZW50czoNCg0KUmVwb3J0LU1UQTogRE5TOyBtYWlsNi5wb3N0ZWNoLmFjLmtyDQpSZW1vdGUtTVRB OiAyMDMuMjU1LjEuNTANClJlY2lwaWVudDogUkZDODIyOyB5c2pAZ3NudS5hYy5rcg0KQWN0aW9u OiBmYWlsZWQNClN0YXR1czogDQpEaWFnbm9zdGljLWNvZGU6IDU1MCBZb3VyIEUtTWFpbCBBZGRy ZXNzIGRvZXMgbm90IGRlc2lnbmF0ZSBQZXJtaXR0ZWQgU2VuZGVyIEhvc3RzKFNQRikNCg0KVGhp cyByZXBvcnQgcmVsYXRlcyB0byBhIG1lc3NhZ2UgeW91IHNlbnQgd2l0aCB0aGUgZm9sbG93aW5n IGhlYWRlciBmaWxlZHM6DQpSZWNlaXZlZDogZnJvbSBbMTQxLjIyMy4xLjExMV0gKFsxNDEuMjIz LjEuMTExXSkgDQogICAgICAgICAgYnkgbWFpbDYucG9zdGVjaC5hYy5rciAoWzE0MS4yMjMuMS4x MTJdKSANCiAgICAgICAgICB3aXRoIEVTTVRQIGlkIDEzMzg5NTI1OTEuODk3Njg3LjUyMDQ2NzM2 Lm1haWw2DQogICAgICAgICAgZm9yIDx5c2pAZ3NudS5hYy5rcj47IA0KICAgICAgICAgIFdlZCwg MDYgSnVuIDIwMTIgMTI6MTY6MzEgKzA5MDAgKEtTVCkgDQpYLUhFTE86IGhlbG8gaG90bWFpbC5j b20NClgtUkVDRUlWRUQtSVA6IDE0MS4yMjMuMS4xDQpSZWNlaXZlZDogZnJvbSAxNDEuMjIzLjEu MSgxNDEuMjIzLjEuMSkNCglhdCBXZWQsIDA2IEp1biAyMDEyIDEyOjI2OjQ0ICswOTAwDQoJYnkg cG9zdGVjaC5hYy5rciB3aXRoIEVTTVRQIENyZWRpU2hpZWxkDQpYLU1BSUwtRlJPTTogYXJzaGFk ZmFyaGFuQGhvdG1haWwuY29tDQpSZWNlaXZlZDogbG9jYWxob3N0KGxvY2FsaG9zdCkNCglhdCBX ZWQsIDA2IEp1biAyMDEyIDEyOjI2OjQzICswOTAwDQoJYnkgbG9jYWxob3N0IHdpdGggU01UUCBD cmVkaU1haWwNClgtRndkLVRvOiB5c2pAcG9zdGVjaC5hYy5rciA9PiB5c2pAZ3NudS5hYy5rcg0K UmVjZWl2ZWQ6IGZyb20gMTQxLjIyMy4xLjEgKDE0MS4yMjMuMS4xKSANCglhdCBDcmVkaU1haWwg d2l0aCBFU01UUCBNb2JpZ2VuDQoJYnkgcHRtYWlsMDQ7V2VkLCAwNiBKdW4gMjAxMiAxMjoyNjo0 MiArMDkwMA0KWC1Nc2dJRDogMTMzODk1MzIwMzM0OTYwOS4wMTg1ODAubG9jYWxob3N0DQpNZXNz YWdlLUlkOiA8MTMzODk1MzIwMzM0OTYwOS4wMTg1ODAubG9jYWxob3N0QGxvY2FsaG9zdD4NClkt TUFJTC1DTEFTUzogTm9uZQ0KWC1SRUNFSVZFRC1JUDogMTQxLjIyMy4xLjENClgtSEVMTzogZWhs
[Wien] Strange results lapwdm
You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something Am 06.06.2012 14:11, schrieb David Tompsett: Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the muffin tin. Then after converged SCF cycles I ran x lapwdm -up with input: -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L?s, L1 11 1 r-index, (l,s)-index From the solution of the Schroedinger equation for a Hydrogen atom, the result should be r = 1.5 au. However the result from :XOP in the output of lapwdm is 104670.12. I do not know what the units are. Also, the value of this result seems to vary strongly with the RMT. Can anyone help me understand this behaviour or if there is a problem with lapwdm? I looked through the source code, but could not follow it. Many thanks, David. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Strange results lapwdm
Hi Peter, Thanks for the response. The option r-index = 11 is not in the UG, but is documented in Pavel Novak's technical report on the Hyperfine Field calculation so other users may strike it in future. Hopefully he will have some input. Thanks, David. On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something Am 06.06.2012 14:11, schrieb David Tompsett: Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the muffin tin. Then after converged SCF cycles I ran x lapwdm -up with input: -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L?s, L1 11 1 r-index, (l,s)-index From the solution of the Schroedinger equation for a Hydrogen atom, the result should be r = 1.5 au. However the result from :XOP in the output of lapwdm is 104670.12. I do not know what the units are. Also, the value of this result seems to vary strongly with the RMT. Can anyone help me understand this behaviour or if there is a problem with lapwdm? I looked through the source code, but could not follow it. Many thanks, David. __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/2806a118/attachment.htm
[Wien] Strange results lapwdm
May or may not help: RINDEX = 11 = r**krad for krad 10 = :XOP 104670.12 (large number) Adding a negative sign will change the calculation: RINDEX = -11 = 1/r**krad for krad 10 = :XOP ? (small number) File of reference: $WIENROOT/SRC_lapwdm/radint.f On 6/7/2012 7:08 AM, David Tompsett wrote: Hi Peter, Thanks for the response. The option r-index = 11 is not in the UG, but is documented in Pavel Novak's technical report on the Hyperfine Field calculation so other users may strike it in future. Hopefully he will have some input. Thanks, David. On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something Am 06.06.2012 14:11, schrieb David Tompsett: Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the muffin tin. Then after converged SCF cycles I ran x lapwdm -up with input: -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's, L1 11 1 r-index, (l,s)-index From the solution of the Schroedinger equation for a Hydrogen atom, the result should be r = 1.5 au. However the result from :XOP in the output of lapwdm is 104670.12. I do not know what the units are. Also, the value of this result seems to vary strongly with the RMT. Can anyone help me understand this behaviour or if there is a problem with lapwdm? I looked through the source code, but could not follow it. Many thanks, David. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 tel:%2B43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/e40a99c3/attachment.htm
[Wien] Strange results lapwdm
Hi Gavin, That is a good idea, with RINDEX= -11 we obtain: WEIGHTS READ Calculation of X, X=1/r**1 atom Lup dn total product Usym*Coupl after densmat 0.98974 Density matrix, imag part 0.0 :XOP 1 0 0.98974 0.0 0.98974 This looks healthier, the answer should formally be 1/r_0 if we neglect relativistic effects. So perhaps the problem is just for krad 10? Many thanks, David. On Thu, Jun 7, 2012 at 2:53 PM, Gavin Abo gsabo at crimson.ua.edu wrote: May or may not help: RINDEX = 11 = r**krad for krad 10 = :XOP 104670.12 (large number) Adding a negative sign will change the calculation: RINDEX = -11 = 1/r**krad for krad 10 = :XOP ? (small number) File of reference: $WIENROOT/SRC_lapwdm/radint.f On 6/7/2012 7:08 AM, David Tompsett wrote: Hi Peter, Thanks for the response. The option r-index = 11 is not in the UG, but is documented in Pavel Novak's technical report on the Hyperfine Field calculation so other users may strike it in future. Hopefully he will have some input. Thanks, David. On Thu, Jun 7, 2012 at 7:47 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: You have to check directly in the code. Without looking in the code I do not know what r-index = 11 should do ? I guess this is not a documented option, but Pavel Novak migth have put in something Am 06.06.2012 14:11, schrieb David Tompsett: Dear All, I have been attempting to use lapwdm to obtain the expectation value of the radial distribution of orbitals i.e. r. I have attempted the simplest case that I could think of, the hydrogen atom in a large cell. I used an RMT of 4.5 au so that a fraction 0.99 of the charge lies inside the muffin tin. Then after converged SCF cycles I ran x lapwdm -up with input: -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L?s, L1 11 1 r-index, (l,s)-index From the solution of the Schroedinger equation for a Hydrogen atom, the result should be r = 1.5 au. However the result from :XOP in the output of lapwdm is 104670.12. I do not know what the units are. Also, the value of this result seems to vary strongly with the RMT. Can anyone help me understand this behaviour or if there is a problem with lapwdm? I looked through the source code, but could not follow it. Many thanks, David. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120607/66d2c9fd/attachment.htm
