[Wien] Error
Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] so error
Dear Wien2k Users, After this command: runsp_lapw -so -ec 0.1 -cc 0.1 -NI -p I get hup: Command not found. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw0 005521B9 Unknown Unknown Unknown lapw0 00550A8E Unknown Unknown Unknown lapw0 004FAA92 Unknown Unknown Unknown lapw0 004B9508 Unknown Unknown Unknown lapw0 004BD64B Unknown Unknown Unknown libpthread.so.07F0C3E5C2CB0 Unknown Unknown Unknown lapw0 0051D1D7 Unknown Unknown Unknown lapw0 0051817B Unknown Unknown Unknown lapw0 004D620F Unknown Unknown Unknown lapw0 004D4623 Unknown Unknown Unknown lapw0 0045B9C7 MAIN__885 lapw0.F lapw0 00403AF6 Unknown Unknown Unknown libc.so.6 7F0C3D9FC76D Unknown Unknown Unknown lapw0 004039E9 Unknown Unknown Unknown stop error Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error
I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement*** *B.ABRAIME* *Master Physique Informatique* *LMPHE* *Faculté des sciences Rabat-Agdal* *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error
Ok. Thank you With Regards, 3 Haz 2014 15:37 tarihinde Brahim ABRAIME b.abra...@gmail.com yazdı: I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *Cordialement** * *B.ABRAIME* *Master Physique Informatique * *LMPHE* *Faculté des sciences Rabat-Agdal * *Université Mohamed V-Agdal*** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Identify different atoms
Dear WIEN2k developers and users, How can we identify different atoms from electron density curves plotted by rhoplot? Thanking you, Saurabh Samant ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] QTL bands structure with SOC :: lost orbital character
Dear wien2k users, I am doing calculations (v13.1) of band structure characters with SOC for MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band split due to spin-orbit coupling has very tiny fat balls for all the atoms and orbitals. What would be (physical) reason for loosing orbital character? I am attaching plot of the valence bands. Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] QTL bands structure with SOC :: lost orbital character
Dear Martin, It seems that two bands are degenerated in that region(x~1.05) , so that they share half of the weight as following: 1 ===.5 X 2 0 Best, Kyoo 2014-06-04 5:06 GMT+09:00 Martin Gmitra martin.gmi...@gmail.com: Dear wien2k users, I am doing calculations (v13.1) of band structure characters with SOC for MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band split due to spin-orbit coupling has very tiny fat balls for all the atoms and orbitals. What would be (physical) reason for loosing orbital character? I am attaching plot of the valence bands. Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kyoo Kim, dept of Physics, POSTECH, Pohang , Korea ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Plasma frequency
Dear WIEN2k users, I am trying to calculate the plasma frequency for a magnetic system. I find that if the calculation is with spin-orbit then the 'up' and 'dn' values are the same, so I tried the CrO2 system; a=b=4.36A c=2.897 angles=90 group: 136 (P 42/m n m) This is a half metal compound, that is, there is a gap in the minority spin (in this case, in other systems the gap is in the mayority spin) The plasma frequency squared is proportional to the electronic component of the conductivity, so the plasma frequency shoud be cero for the down spin; runsp -orb CrO2.outputjointup- w_p_xx w_p_zz[eV] CrO2.outputjointup- 1.4563 0.9833 CrO2.outputjointdn- 0. 0. so far it is fine but when the spin-orbit coupling is includded then runsp -orb -so CrO2.outputjointup- 4.6663 3.5413 CrO2.outputjointdn- 4.7557 3.3685 which is inconsistent with the fact that there is a gap in the 'dn' spin Now, the funny thing is that if I calculate with spin-orbit coupling (runsp -orb -so) from the start then the 'up' and 'dn' values are exactly the same. Here the calculation is not very accurate, that is, RxK=7 with 100 k-points But with a more accurate calculation the same inconsistencies are found. Saludos Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Plasma frequency
Dear WIEN2k users, I want to make some corrections; I was not calculating the optic properties correctly, I was using x optic -up x optic -dn for the calculations with spin-orbit coupling but when I use the correct options; x optic -c -so -up x optic -c -so -dn I get the same 'up' and 'dn' values. The following is the corrected message; Dear WIEN2k users, I am trying to calculate the plasma frequency for a magnetic system. I find that if the calculation is with spin-orbit coupling then the 'up' and 'dn' values are the same, so I tried the CrO2 system; a=b=4.36A c=2.897 angles=90 group: 136 (P 42/m n m) This is a half metal compound, that is, there is a gap in the minority spin (in this case, in other systems the gap is in the mayority spin) The plasma frequency squared is proportional to the electronic component of the conductivity, so the plasma frequency shoud be cero for the down spin; runsp -orb CrO2.outputjointup- w_p_xx w_p_zz[eV] CrO2.outputjointup- 1.4563 0.9833 CrO2.outputjointdn- 0. 0. so far it is fine but when the spin-orbit coupling is included then runsp -orb -so CrO2.outputjointup- 1.4784 0.9956 CrO2.outputjointdn- 1.4784 0.9956 which is inconsistent with the fact that there is a gap in the 'dn' spin Here the calculation is not very accurate, that is, RxK=7 with 100 k-points But with a more accurate calculation the same inconsistencies are found. Saludos Pablo de la Mora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
