Re: [Wien] LDA-U error for SrVO3 during orb
I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann elias.assm...@gmail.com wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Soumen, On 06/05/2015 09:40 AM, Soumen Bag wrote: This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. You might try giving a little more information … (Error message? .inorb? .indm?) As a wild guess, I conjecture that you forgot the case.indm file. Also, are you calculating SrVO₃ with LDA+U just to learn the method? If you are actually interested in results, I should add that the method does not make much sense for this material. Elias -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Icedove - http://www.enigmail.net/ iQIcBAEBAgAGBQJVcV1lAAoJEE/4gtQZfOqP4zwP/36bi9h5Z15Hu9eNC8TkeWlT RBk5aQcUW4leDvENlEtbGkLHPRhfkluXHK6jpg1FRfCJuTqWq2fXhSsLy6nyaZzj vQs3ScDVue0NbchpepK2QmLE96vO9Q3emvf73Rza8jcNNMtbSBCzN38iv8aX7l9K SsOmo4Q2AHLpbEShUifngXxW7tD9qObXMvcoe9bMkVguwWgQ58hD5V/KS29Q95Fj 3snjpc1Lh/ISK8B8AOkTKiXUtoMOROl1bzZkT9M0LcbD992IZ+x0OhOwk9/ek1uN C/zMqJrYhOKL6DOpaWYWBEwN29QVCC7lFLR2ayhebPEb7yrZDq0ksCdM91Asz9T7 yXdJ8Je1R3tu99/NqNKQ8FBH2uJKAEXJWfx/REMJM5VUD2hvdz2wSvi+auuEInSe xbDsl1eNfLX/s17258wToPl73LJOK+1DHKGpAD0UEgiTYAn3dJ9AmHDfOurK9mZ/ FCpbPhPzyABp2E4B3T2DV/T9LIwuHUJK5neOF2AkGjebFnB3MP2ke1cW7HKgJdiu VgESdgM0yW3/0jU1N8yqgpayyLltPEgK31a5EYcyagRBeioBB3igYViMoEVMGRwm 5sdrqvp7dmnxzq8eXyo6Un0znEgKzFjX+h3MxKgCIwu2z4gsZJcmH7IJCowLhbIL HKCmwi2CZF0bZXd14K1T =wa8u -END PGP SIGNATURE- ___ 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
Re: [Wien] LDA-U error for SrVO3 during orb
Dear Gavin Abo, Thanks for your useful comment. This time i am getting '*Error in Vorb*' at second iteration. I used following initializations switch. switches for instgen_lapw :: -nm (i also tried with -up) spin polarization :: y antiferromagnetic :: N Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Tue, Jun 2, 2015 at 10:15 AM, Gavin Abo gs...@crimson.ua.edu wrote: As described in section 4.5.6 Orbital potentials on page 47 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb). It looks like you ran x orb instead of x orb -up (or x orb -dn) for a spin polarized calculation. On 6/1/2015 9:07 AM, Soumen Bag wrote: Dear Wien2k experts, I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA* correlation function. I am getting following error during *ord* execution. = *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat = i used following *case.inorb* file = 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 0 nsic 0..AFM, 1..SIC, 2..HFM 3.5 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 == any help will be appreciated. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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
Re: [Wien] LDA-U error for SrVO3 during orb
No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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] LDA-U error for SrVO3 during orb
I have installed 'tsch' that removed vec2old_lapw: Command not found. But still at the end of each cycle 'unmatched error are there. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu wrote: No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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
Re: [Wien] LDA-U error for SrVO3 during orb
Ok, good to hear that the problem is resolved. On 6/5/2015 1:34 PM, Soumen Bag wrote: This time i deleted all the files and started the calculation from fresh. there is no longer unmatched error. Many Many thanks for the help. *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Sat, Jun 6, 2015 at 12:20 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: It is difficult to tell where the error is coming from. Can you try running the scf with the verbose switch (-v)? For example, in a terminal, try running one cycle: csh -v $WIENROOT/run_lapw -NI -i 1 What output does it give you just before the error (Unmatched .)? On 6/5/2015 10:41 AM, Soumen Bag wrote: I have installed 'tsch' that removed vec2old_lapw: Command not found. But still at the end of each cycle 'unmatched error are there. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: No, those are errors that you should address. The vec2old_lapw error should be resolved first, because it might be causing the unmatched error. Usually, the vec2old_lapw: Command not found occurs because tcsh is not installed. Though, it could also happen if the Linux environment cannot find the vec2old_lapw file. [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html ] On 6/5/2015 2:56 AM, Soumen Bag wrote: I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing vec2old_lapw: Command not found and at the end Unmatched . . Is it everything fine? Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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] LDA-U error for SrVO3 during orb
As described in section 4.5.6 Orbital potentials on page 47 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb). It looks like you ran x orb instead of x orb -up (or x orb -dn) for a spin polarized calculation. On 6/1/2015 9:07 AM, Soumen Bag wrote: Dear Wien2k experts, I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA* correlation function. I am getting following error during *ord* execution. = *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat = i used following *case.inorb* file = 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 0 nsic 0..AFM, 1..SIC, 2..HFM 3.5 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 == any help will be appreciated. Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* ___ 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
