Re: [Wien] Band gap calculation of C diamond structure
Thank you, Dr. Martin Pieper, for your suggestions. On Mon, Feb 13, 2017 at 3:12 PM, pieper wrote: > > The problem will be in the .struct you started from. You say yourself that > the structure does not look like diamond in xcrysden. Don't change the > .struct file in a case directory and restart the scf. The calculation > relies on consistency of various input files. > > The standard advice seems to be: > > start a new case in fresh directory, > generate (preferably from w2web) a new struct file, > inspect it with xcrysden (there is no meaning in wasting CPU-time for > scf-cycles on wrong structures), > proceed with the initialization (check the nearest neighbor distances in > outputnn to see if you got the units in struct right) > and start the scf only when everything went ok. > > ... and keep fingers crossed > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 13.02.2017 09:18, schrieb Abhilash Patra: > >> Dear Wien2k users, >> I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I >> want to calculate the band gap of C, Si, and Ge with the diamond >> structure. >> To generate my struct file I used: No. of Atoms-1, Space group- >> 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT >> automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate >> calculation with all the default values and run SFC as there is no >> warning in the STDOUT. >> But when I see the structure in the Xcrysden the figure is not looking >> like diamond structure. And the band plot shows no gap >> >> : GAP: -9. Ry = -.eV ( metallic ) >> >> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at >> (0,0,0) and other position at (0.25,0.25,0.25). This gives >> diamond-likee structure but in the STDOUT file it gives some warning >> like >> >> warning: !!! Struct file is not consistent with space group found. >> Number and name of space group: 227 (F d -3 m) [origin choice 2] >> >> and SCF gives error like >> >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> head: cannot open ‘WIEN2k.inm’ for reading: No such file >> or directory >> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! >> >> stop error >>> >> >> Please suggest me about the struct file which will give the results >> for all like LDA, PBE and mGGAfunctionals >> >> Thanks >> >> -- >> >> Abhilash Patra >> Research Scholar(Ph.D.) >> School of Physical science >> NISER,BBSR >> ___ >> 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html > -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ 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] Band gap calculation of C diamond structure
The problem will be in the .struct you started from. You say yourself that the structure does not look like diamond in xcrysden. Don't change the .struct file in a case directory and restart the scf. The calculation relies on consistency of various input files. The standard advice seems to be: start a new case in fresh directory, generate (preferably from w2web) a new struct file, inspect it with xcrysden (there is no meaning in wasting CPU-time for scf-cycles on wrong structures), proceed with the initialization (check the nearest neighbor distances in outputnn to see if you got the units in struct right) and start the scf only when everything went ok. ... and keep fingers crossed --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 13.02.2017 09:18, schrieb Abhilash Patra: Dear Wien2k users, I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want to calculate the band gap of C, Si, and Ge with the diamond structure. To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all the default values and run SFC as there is no warning in the STDOUT. But when I see the structure in the Xcrysden the figure is not looking like diamond structure. And the band plot shows no gap : GAP: -9. Ry = -.eV ( metallic ) I have already tried the structure : Atom=1, FCC, a=3.567, one atom at (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee structure but in the STDOUT file it gives some warning like warning: !!! Struct file is not consistent with space group found. Number and name of space group: 227 (F d -3 m) [origin choice 2] and SCF gives error like head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! stop error Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ 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] Band gap calculation of C diamond structure
Thanks a lot. Now I am getting all the properties. On Mon, Feb 13, 2017 at 2:51 PM, wrote: > Hi, > > the position of the atom is not 0 0 0, but 0.125 0.125 0.125 > > FT > > On Monday 2017-02-13 09:18, Abhilash Patra wrote: > > Date: Mon, 13 Feb 2017 09:18:37 >> From: Abhilash Patra >> Reply-To: A Mailing list for WIEN2k users > at> >> To: Wien@zeus.theochem.tuwien.ac.at >> Subject: [Wien] Band gap calculation of C diamond structure >> >> Dear Wien2k users, >> I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want >> to >> calculate the band gap of C, Si, and Ge with the diamond structure. >> To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m >> and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically >> (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all >> the default values and run SFC as there is no warning in the STDOUT. >> But when I see the structure in the Xcrysden the figure is not looking >> like >> diamond structure. And the band plot shows no gap >> >> : GAP: -9. Ry = -.eV ( metallic ) >> >> >> I have already tried the structure : Atom=1, FCC, a=3.567, one atom at >> (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee >> structure but in the STDOUT file it gives some warning like >> >> warning: !!! Struct file is not consistent with space group found. >> Number and name of space group: 227 (F d -3 m) [origin choice 2] >> >> and SCF gives error like >> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory >> head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory >> no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! >> >> stop error >>> >> >> Please suggest me about the struct file which will give the results for >> all like LDA, PBE and mGGAfunctionals Thanks >> -- >> Abhilash PatraResearch Scholar(Ph.D.) >> School of Physical science >> NISER,BBSR >> >> > ___ > 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 > > -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ 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] Band gap calculation of C diamond structure
Hi, the position of the atom is not 0 0 0, but 0.125 0.125 0.125 FT On Monday 2017-02-13 09:18, Abhilash Patra wrote: Date: Mon, 13 Feb 2017 09:18:37 From: Abhilash Patra Reply-To: A Mailing list for WIEN2k users To: Wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Band gap calculation of C diamond structure Dear Wien2k users, I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want to calculate the band gap of C, Si, and Ge with the diamond structure. To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all the default values and run SFC as there is no warning in the STDOUT. But when I see the structure in the Xcrysden the figure is not looking like diamond structure. And the band plot shows no gap : GAP: -9. Ry = -. eV ( metallic ) I have already tried the structure : Atom=1, FCC, a=3.567, one atom at (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee structure but in the STDOUT file it gives some warning like warning: !!! Struct file is not consistent with space group found. Number and name of space group: 227 (F d -3 m) [origin choice 2] and SCF gives error like head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! stop error Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks -- Abhilash PatraResearch Scholar(Ph.D.) School of Physical science NISER,BBSR ___ 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] Band gap calculation of C diamond structure
Dear Wien2k users, I am running WIEN2k_14.2 on my Lenovo workstation with fedora 23. I want to calculate the band gap of C, Si, and Ge with the diamond structure. To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically (reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all the default values and run SFC as there is no warning in the STDOUT. But when I see the structure in the Xcrysden the figure is not looking like diamond structure. And the band plot shows no gap : GAP: -9. Ry = -.eV ( metallic ) I have already tried the structure : Atom=1, FCC, a=3.567, one atom at (0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee structure but in the STDOUT file it gives some warning like warning: !!! Struct file is not consistent with space group found. Number and name of space group: 227 (F d -3 m) [origin choice 2] and SCF gives error like head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 ! > stop error Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ 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
