Re: [Wien] L2main - QTL-B Error
is your structure file correct ? RMT ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 長谷泉 [i.h...@aist.go.jp] Gesendet: Donnerstag, 30. Juni 2022 07:47 An: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] L2main - QTL-B Error Dear Dr. Kamlesh, > I am using WIEN2k_19.1. I am running perovskite material of space group > 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction > 5% but I am getting the following error during running scf calculations. The space group of simple perovskite structure is #221(Pm-3m). As Dr. Abo pointed, wrong space group setting may induce QTL-B error. Uploading your case.struct here may help to solve your problem. Best Regards, Izumi Hase AIST, Japan 国立研究開発法人 産業技術総合研究所 電子光基礎技術研究部門 超伝導エレクトロニクスグループ 主任研究員 長谷 泉 tel: 029-861-5147 fax: 029-861-5569 e-mail: i.h...@aist.go.jp 差出人: Wien が Peeyush Kumar Kamlesh の代理で送信 送信日時: 2022年6月29日 14:46 宛先: wien-requ...@zeus.theochem.tuwien.ac.at ; wien@zeus.theochem.tuwien.ac.at 件名: [Wien] L2main - QTL-B Error Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] L2main - QTL-B Error
Dear Dr. Kamlesh, > I am using WIEN2k_19.1. I am running perovskite material of space group > 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction > 5% but I am getting the following error during running scf calculations. The space group of simple perovskite structure is #221(Pm-3m). As Dr. Abo pointed, wrong space group setting may induce QTL-B error. Uploading your case.struct here may help to solve your problem. Best Regards, Izumi Hase AIST, Japan 国立研究開発法人 産業技術総合研究所 電子光基礎技術研究部門 超伝導エレクトロニクスグループ 主任研究員 長谷 泉 tel: 029-861-5147 fax: 029-861-5569 e-mail: i.h...@aist.go.jp 差出人: Wien が Peeyush Kumar Kamlesh の代理で送信 送信日時: 2022年6月29日 14:46 宛先: wien-requ...@zeus.theochem.tuwien.ac.at ; wien@zeus.theochem.tuwien.ac.at 件名: [Wien] L2main - QTL-B Error Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] L2main - QTL-B Error
My notes on that error are below. Feel free to correct or improve above them. Kind Regards, Gavin WIEN2k user QTL-B Error Notes - Not always but a lot (99% ??) of the time QTL-B errors are due to a bad struct file. One possibility is wrong space group structure setting. WIEN2k tends to only accept the crystal setting that sgroup uses [1]. Another possibility could be the repeating decimal (e.g., 1/3) issue [2]. Potentially another cause could be a RMT issue [3]. The WIEN2k FAQ has a page that has guidance on resolving the QTL-B error at [4]. The FAQ page at [5] gives some advice if the QTL-B is happening after a few iterations. You might also find the QTL-B error being related to ghostbands errors. If that is the case, troubleshooting of ghostbands are described in section "12.1 Ghost bands" on page 254 of the WIEN2k 21.1 usersguide [6]. The meaning of QTL is given the mailing list post at [7]. Also, search the mailing list for other solutions that resolved QTL-B related errors. For example, a proper case.inst seemed to resolve one recently in the mailing list [8]. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08148.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16806.html [4] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html [5] http://susi.theochem.tuwien.ac.at/reg_user/faq/scf.html [6] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf [7] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html [8] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21748.html On 6/28/2022 11:46 PM, Peeyush Kumar Kamlesh wrote: Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2 ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3 ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] L2main - QTL-B Error
Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 0 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory > stop error __ Kindly help! ___ 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] L2main - QTL-B Error
Dear Khadija, Did you try the FAQs, namely the link below? http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html HTH Tomas -- Původní zpráva -- Od: khadija korichi <k0ri...@yahoo.fr> Komu: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>, wien-requ...@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien. ac.at> Datum: 11. 2. 2017 12:41:31 Předmět: [Wien] L2main - QTL-B Error " hello wien2k users i need your help I am trying a spin polarized calculation for the Fe3Co/MgO/Fe3Co magnetic tunnel junction. However, lapw2 showing in file.log , I am having difficulty with the convergence. Any recommendations? korichi khadija, [08.02.17 23:34] LAPW2 - FERMI; weighs written L2 main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: impossible d'évaluer « .in.tmp »: Aucun fichier ou dossier de ce type > stop error ERROR status in small_vol__-4.0 korichi khadija, [08.02.17 23: 38] grep cycle small.dayfile cycle 1 (Wed Feb 8 23:26:24 CET 2017) (40/99 to go) cycle 2 (Wed Feb 8 23:26:57 CET 2017) (39/98 to go) regards ___ 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] L2main - QTL-B Error
hello wien2k users i need your help I am trying a spin polarized calculation for the Fe3Co/MgO/Fe3Co magnetic tunnel junction. However, lapw2 showing in file.log , I am having difficulty with the convergence. Any recommendations? korichi khadija, [08.02.17 23:34]LAPW2 - FERMI; weighs writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: impossible d'évaluer « .in.tmp »: Aucun fichier ou dossier de ce type> stop errorERROR status in small_vol__-4.0korichi khadija, [08.02.17 23:38]grep cycle small.dayfile cycle 1 (Wed Feb 8 23:26:24 CET 2017) (40/99 to go) cycle 2 (Wed Feb 8 23:26:57 CET 2017) (39/98 to go) regards | ___ 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] L2main - QTL-B Error
You are not showing the most important information at the bottom of the scf2up/dn files, where it tells you for which atom and l-value the qtlb-error occurs. What I can see is: You have a "5 eigenvalues below" message which is already an indication that something has gone wrong. And most importantly, you seem to apply U only to Ga2 ? Is this what you really want ??? Am 28.01.2017 um 20:31 schrieb Dr. K. C. Bhamu: Dear Prof. Peter, I was running a hexagonal structure. The parent structure was conversed without any error. Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit. Again, it ran without any error. At this point I wanted to see effect of "Ueff" on the band gap as you reported in one of your paper for CuFeO2 (you applied Ueff to get insulating state from metallic one in original unit cell). So I ran LDA+U calculation with SP. But I am getting QTL-B Error in second scf cycle. I went through almost all the threads discussed on the mailing address and also on FAQ page. I tried to put -in1new in the job command and also tried to remove some rows in case.in1c file, but I could not solve the problem. Below I am mentioning all necessary information here. Could you please suggest me where it the real problem? More information: [bhamu@gu test]$ * cat *.error* .. part or errro message L2main - QTL-B Error cp: cannot stat `.in.tmp': No such file or directory [bhamu@gu test]$ [bhamu@gu test]$ *cat 1N_PBE.scf2up* :GAP (global) :0.0Ry = 0.0 eV (metal) :GAP (this spin):0.0Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00032: 320.2341810.256231 1. :BAN00033: 330.2589430.283440 1. :BAN00034: 340.2652430.292541 1. :BAN00035: 350.2818720.307806 1. :BAN00036: 360.2880850.323209 1. :BAN00037: 370.3015120.335168 1. :BAN00038: 380.3079920.349697 1. :BAN00039: 390.3319350.376121 1. :BAN00040: 400.3475960.405973 1. :BAN00041: 410.3552570.430945 1. :BAN00042: 420.3807160.436909 0.97895388 :BAN00043: 430.5214660.774717 0. :BAN00044: 440.6291150.797754 0. :BAN00045: 450.7278550.858880 0. :BAN00046: 460.8161210.907572 0. :BAN00047: 470.8718061.046633 0. Energy to separate low and high energystates: -0.20670 :NOE : NUMBER OF ELECTRONS = 83.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 [bhamu@gu test]$ [bhamu@gu test]$ *cat 2N_PBE.scf1up* LDA+U potential added for atom type 2 L= 2 spin up :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 :e__0001: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E2_0001: E( 2)=0.5663 APW+lo :E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0 1 149 LOCAL ORBITAL :E0_0001: E( 0)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2 :e__0002: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)=0.5663 APW+lo :E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0 1 157 LOCAL ORBITAL :E0_0002: E( 0)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1 :e__0003: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E1_0003: E( 1)=0.1663 APW+lo :E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1 2 153 LOCAL ORBITAL :E2_0003: E( 2)=0.1991 E(BOTTOM)= -0.323 E(TOP)=0.721 0 1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2 :e__0004: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E1_0004: E( 1)=0.1663 APW+lo :E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1 2 151 LOCAL ORBITAL :E2_0004: E( 2)=0.2002 E(BOTTOM)= -0.321 E(TOP)=0.722 0 1 154 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0005: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)=0.5663 APW+lo :E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)=0.784 1 2 263 LOCAL ORBITAL :E1_0005: E( 1)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0006: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)=0.5663 APW+lo :E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)=0.788 1 2 259
[Wien] L2main - QTL-B Error
Dear Prof. Peter, I was running a hexagonal structure. The parent structure was conversed without any error. Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit. Again, it ran without any error. At this point I wanted to see effect of "Ueff" on the band gap as you reported in one of your paper for CuFeO2 (you applied Ueff to get insulating state from metallic one in original unit cell). So I ran LDA+U calculation with SP. But I am getting QTL-B Error in second scf cycle. I went through almost all the threads discussed on the mailing address and also on FAQ page. I tried to put -in1new in the job command and also tried to remove some rows in case.in1c file, but I could not solve the problem. Below I am mentioning all necessary information here. Could you please suggest me where it the real problem? More information: [bhamu@gu test]$ * cat *.error* .. part or errro message L2main - QTL-B Error cp: cannot stat `.in.tmp': No such file or directory [bhamu@gu test]$ [bhamu@gu test]$ *cat 1N_PBE.scf2up* :GAP (global) :0.0Ry = 0.0 eV (metal) :GAP (this spin):0.0Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00032: 320.2341810.256231 1. :BAN00033: 330.2589430.283440 1. :BAN00034: 340.2652430.292541 1. :BAN00035: 350.2818720.307806 1. :BAN00036: 360.2880850.323209 1. :BAN00037: 370.3015120.335168 1. :BAN00038: 380.3079920.349697 1. :BAN00039: 390.3319350.376121 1. :BAN00040: 400.3475960.405973 1. :BAN00041: 410.3552570.430945 1. :BAN00042: 420.3807160.436909 0.97895388 :BAN00043: 430.5214660.774717 0. :BAN00044: 440.6291150.797754 0. :BAN00045: 450.7278550.858880 0. :BAN00046: 460.8161210.907572 0. :BAN00047: 470.8718061.046633 0. Energy to separate low and high energystates: -0.20670 :NOE : NUMBER OF ELECTRONS = 83.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 [bhamu@gu test]$ [bhamu@gu test]$ *cat 2N_PBE.scf1up* LDA+U potential added for atom type 2 L= 2 spin up :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 :e__0001: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E2_0001: E( 2)=0.5663 APW+lo :E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0 1 149 LOCAL ORBITAL :E0_0001: E( 0)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2 :e__0002: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)=0.5663 APW+lo :E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0 1 157 LOCAL ORBITAL :E0_0002: E( 0)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1 :e__0003: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E1_0003: E( 1)=0.1663 APW+lo :E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1 2 153 LOCAL ORBITAL :E2_0003: E( 2)=0.1991 E(BOTTOM)= -0.323 E(TOP)=0.721 0 1 151 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2 :e__0004: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E1_0004: E( 1)=0.1663 APW+lo :E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1 2 151 LOCAL ORBITAL :E2_0004: E( 2)=0.2002 E(BOTTOM)= -0.321 E(TOP)=0.722 0 1 154 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0005: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)=0.5663 APW+lo :E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)=0.784 1 2 263 LOCAL ORBITAL :E1_0005: E( 1)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 :e__0006: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)=0.5663 APW+lo :E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)=0.788 1 2 259 LOCAL ORBITAL :E1_0006: E( 1)=0.1663 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3 :e__0007: OVERALL ENERGY PARAMETER IS0.1663 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)=0.5663 APW+lo :E0_0007: E( 0)= -0.8112 E(BOTTOM)= -2.453 E(TOP)=0.831 1 2 264 LOCAL ORBITAL :E1_0007: E( 1)=0.1663 APW+lo ATOMIC SPHERE
Re: [Wien] L2main - QTL-B Error
In most cases where QL-B occurs, the case.struct file is wrong. There are some cases (samll RMTs), where the default input can give problems. I have described how to analyse qtl-b errors several times in the mailing list. Just the message: qtl-b errors occur, please help; gives us no information. And yes, the problems can occur only on certain k-meshes. Am 27.12.2016 um 11:51 schrieb Rajneesh Chaurasiya: Dear Wien2k User, I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1, and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed the E parameter from 0.3 to 1.1 and also the RKmax value varied from 7 to 6 but i could not initialize. so please give me idea why *L2main - QTL-B Error *is occuring by increasing the number of Kpoints how we can resolve this problem. -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] L2main - QTL-B Error
Dear Wien2k User, I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1, and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed the E parameter from 0.3 to 1.1 and also the RKmax value varied from 7 to 6 but i could not initialize. so please give me idea why *L2main - QTL-B Error *is occuring by increasing the number of Kpoints how we can resolve this problem. -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 ___ 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] L2main - QTL-B Error with spin-orbit caluclation
Do Grep -e:WARN case.scf Try to use the -in1ef switch before you use -so switch in your scf cycle _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sufyan Sent: Friday, February 17, 2012 11:14 PM To: A Mailing list for WIEN2k users Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120218/69a1618b/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
thank for your replay i use this grep ?e:WARN *.scf but it did not give me any thing 2012/2/18 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in ** ** ** ** Do Grep ?e:WARN case.scf ** ** Try to use the ?in1ef switch before you use ?so switch in your scf cycle * *** ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ 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/20120218/5ab439c5/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
thank for your replay i try to calculate the energy of s-o for different RMT of the ion 3d which in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9 but for the value 2.1 runsp_lapw converged butrunsp_lapw -so give this error 2012/2/18 Laurence Marks L-marks at northwestern.edu This may not be the issue. What RMTs did you change to - please provide this information. Unless you are an expert it may not be good to change them yourself, it is easy to do it wrong. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Feb 17, 2012 9:46 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: ** ** ** ** Do Grep ?e:WARN case.scf ** ** Try to use the ?in1ef switch before you use ?so switch in your scf cycle ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation*** * ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ Wien mailing list 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/20120218/cd4eb690/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
Please be more specific: 1. What RMTs (all atoms)? 2. What RKMAX? 3. What linearization energies? 4. Which states are being searched versus fixed? 5. What version? 6. Which states are semi-core? 7. Which states are giving ghost-bands? 8. Why are you using 2.1 when you already have converged results? I suspect that you have tails of the O-atoms within the Mn RMT giving ghost-bands for the Mn d-states, but at the moment I am only guessing; without more information anyone trying to help you is just guessing. 2012/2/18 sufyan sufeer03 at gmail.com: thank for your replay i try to calculate the energy of s-o for different RMT of the ion 3d which in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9? but for the value 2.1? runsp_lapw converged but? ? runsp_lapw -so give this error 2012/2/18 Laurence Marks L-marks at northwestern.edu This may not be the issue. What RMTs did you change to - please provide this information. Unless you are an expert it may not be good to change them yourself, it is easy to do it wrong. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Feb 17, 2012 9:46 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: Do Grep ?e:WARN case.scf Try to use the ?in1ef switch before you use ?so switch in your scf cycle From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sufyan Sent: Friday, February 17, 2012 11:14 PM To: A Mailing list for WIEN2k users Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ?? ( run[sp]_lapw? , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw? , save_lapw case_nrel , initso_lapw ) but? I have this problem when i run runsp_lapw -so : ?LAPW0 END ?LAPW1 END ?LAPW1 END LAPWSO END L2main - QTL-B Error ?? stop error Thank you for helps. ?? Sincerely, ?? sufyan Naji ___ Wien mailing list 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] L2main - QTL-B Error with spin-orbit caluclation
Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/c92220cd/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
This may not be the issue. What RMTs did you change to - please provide this information. Unless you are an expert it may not be good to change them yourself, it is easy to do it wrong. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Feb 17, 2012 9:46 PM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: ** ** ** ** Do Grep ?e:WARN case.scf ** ** Try to use the ?in1ef switch before you use ?so switch in your scf cycle * *** ** ** ** ** ** ** -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan *Sent:* Friday, February 17, 2012 11:14 PM *To:* A** **Mailing list** **for** **WIEN2k** **users *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation ** ** Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji ___ 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/20120217/2cd902b5/attachment.htm
[Wien] L2main - QTL-B Error
Dear Professor Blaha Thank you very much for your support. I could solve the problems by optimizing RMT's and removing the P-s LO. Thanks again Now I want to dope LiFePO4 and for this I have constructed a super cell 2*2*2. But then my work station becomes so slow that I could not start the initialization. I have 48 inequilant atoms in the super cell. 1. Is it very big super cell that my machine can not work on? 2. Is it necessary to construct a super cell to have doping effect? 2. How we decide that which super cell will do our job? 2*2*2 or 3*3*3.? Thanks a lot. regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 On Wed, Aug 5, 2009 at 11:30 PM, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Your spheres are so small, that a P-s LO is not necessary and causes the problems. for the P atom change case.in1: ?0.30 ? ?4 ?0 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?- change 4 to 3 ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -8.80 ? ? ?0.005 STOP 1 ?0 ? -0.79 ? ? ?0.010 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ? ? ? ? ? ?--- remove this line PS: I've never done a PO4 unit, which cause these extremely small spheres. Tests would be necessary which RMTs are good. ( bigger P ??) Shahid rasul schrieb: Dear Prof Blaha I am very much thankful to you for your patience and help. I changed the values in case.in1 but shows the same error. I also tried to change the bigger energy values of LO but in vain.I also tried to change the RMTS from 0 to 3% but unfortunately could not correct it. Please have a look at new case.in1, case.scf1and case.scf2 files and suggest accordingly. Thanks a lot regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Stephen Leacock ?- I detest life-insurance agents: they always argue that I shall some day die, which is not so. - http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html On Tue, Aug 4, 2009 at 9:00 PM, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Your case.scf2 shows: ?QTL-B VALUE .EQ. ** ? in Band of energy ? -0.05857 ? ATOM= ? ?3 L= ?0 You may have noticed that the energy (-0.05857) is very different from your first error message ( -6.11181). The original case.in1 file for the 3rd atom lists: ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -8.80 ? ? ?0.005 STOP 1 ?0 ? -0.79 ? ? ?0.010 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ? ? ? ? ? ?--- change to 1.0 You can see that we have two lines for L=0, i.e. ?a normal APW (searched from -0.79 on) and a LO (expanded at 0.3). Now have a look at your scf1 file (you did not send it) and check for the actual energy parameter for the APW (this is not necessary at -0.79). I'm sure the reason for your problem is that the two energies (for APW and for LO) are too close together. Modify the LO energy and set it eg. to 1.0. Shahid rasul schrieb: Dear Dr Blaha and users I have the same problem again and again. I have tried once more with creating new session and structure files. Please have a look at case.in1 and case.scf2 files and suggest accordingly. Thanks a lot. P.S: s and p states have different energies this time. regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Ogden Nash http://www.brainyquote.com/quotes/authors/o/ogden_nash.html ?- The trouble with a kitten is that when it grows up, it's always a cat. On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul srjurir at gmail.com mailto:srjurir at gmail.com wrote: ? Dear Dr. Blah ? Thanks for your reply. I changed it myself with out any clue. ? However, even it was not changed the generated error was the same. ? SHAHID RASUL ? On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha ? pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at ? wrote: ? ? ? How was the case.in1 file produced ? Did you change anything ? ? ? yourself ?? ? ? ? ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, ? ? ? global APW/LAPW) ? ? ? ?1 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ?1 ? -6.11 ? ? ?0.005 STOP 1 ? ? ? ?0 ? -6.11 ? ? ?0.010 CONT 1 ? ? ? ?0 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? It is very unusual that s and p states have the same ? ? ? energy-parameter (-6.11) ??? ? ? ? Shahid rasul schrieb: ? ? ? ? ? Dear Users ? ? ? ? ? I am using Wien2k for calculation of electronic structure of ? ? ? ? ? LiFePO4. When i start the cycle it stops and gives the ? ? ? ? ? following error. ? ? ? ? ? *L2main - QTL-B Error ? ? ? ? ? 129.024u 3.886s 0:17.86 744.1% ?0+0k 0+6872io 0pf+0w* ? ? ? ? ? I have checked the Scf file and it shows the following error: ? ? ? ? ? QTL-B VALUE .EQ. 8390.54042 ? in Band of energy ? -6.11181 ? ? ? ? ATOM= ? ?3 ? L= ?0 ? ? ? ? ? ? ?Check for ghostbands or EIGENVALUES BELOW XX messages ? ? ? ? ? ? ?Adjust your Energy-parameters or use -in1new
[Wien] L2main - QTL-B Error
Dear Prof Blaha I am very much thankful to you for your patience and help. I changed the values in case.in1 but shows the same error. I also tried to change the bigger energy values of LO but in vain.I also tried to change the RMTS from 0 to 3% but unfortunately could not correct it. Please have a look at new case.in1, case.scf1and case.scf2 files and suggest accordingly. Thanks a lot regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Stephen Leacock - I detest life-insurance agents: they always argue that I shall some day die, which is not so. - http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html On Tue, Aug 4, 2009 at 9:00 PM, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Your case.scf2 shows: ? QTL-B VALUE .EQ. ** ? in Band of energy ? -0.05857 ? ATOM= ? ?3 L= ?0 You may have noticed that the energy (-0.05857) is very different from your first error message ( -6.11181). The original case.in1 file for the 3rd atom lists: ?0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?1 ? ?0.30 ? ? ?0.000 CONT 1 ?1 ? -8.80 ? ? ?0.005 STOP 1 ?0 ? -0.79 ? ? ?0.010 CONT 1 ?0 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ? ? ? ? ? ?--- change to 1.0 You can see that we have two lines for L=0, i.e. ?a normal APW (searched from -0.79 on) and a LO (expanded at 0.3). Now have a look at your scf1 file (you did not send it) and check for the actual energy parameter for the APW (this is not necessary at -0.79). I'm sure the reason for your problem is that the two energies (for APW and for LO) are too close together. Modify the LO energy and set it eg. to 1.0. Shahid rasul schrieb: Dear Dr Blaha and users I have the same problem again and again. I have tried once more with creating new session and structure files. Please have a look at case.in1 and case.scf2 files and suggest accordingly. Thanks a lot. P.S: s and p states have different energies this time. regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Ogden Nash http://www.brainyquote.com/quotes/authors/o/ogden_nash.html ?- The trouble with a kitten is that when it grows up, it's always a cat. On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul srjurir at gmail.com mailto:srjurir at gmail.com wrote: ? ?Dear Dr. Blah ? ?Thanks for your reply. I changed it myself with out any clue. ? ?However, even it was not changed the generated error was the same. ? ?SHAHID RASUL ? ?On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha ? ?pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at ? ?wrote: ? ? ? ?How was the case.in1 file produced ? Did you change anything ? ? ? ?yourself ?? ? ? ? ? 0.30 ? ?4 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, ? ? ? ?global APW/LAPW) ? ? ? ? 1 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ? 1 ? -6.11 ? ? ?0.005 STOP 1 ? ? ? ? 0 ? -6.11 ? ? ?0.010 CONT 1 ? ? ? ? 0 ? ?0.30 ? ? ?0.000 CONT 1 ? ? ? ?It is very unusual that s and p states have the same ? ? ? ?energy-parameter (-6.11) ??? ? ? ? ?Shahid rasul schrieb: ? ? ? ? ? ?Dear Users ? ? ? ? ? ?I am using Wien2k for calculation of electronic structure of ? ? ? ? ? ?LiFePO4. When i start the cycle it stops and gives the ? ? ? ? ? ?following error. ? ? ? ? ? ?*L2main - QTL-B Error ? ? ? ? ? ?129.024u 3.886s 0:17.86 744.1% ?0+0k 0+6872io 0pf+0w* ? ? ? ? ? ?I have checked the Scf file and it shows the following error: ? ? ? ? ? ?QTL-B VALUE .EQ. 8390.54042 ? in Band of energy ? -6.11181 ? ? ? ? ?ATOM= ? ?3 ? L= ?0 ? ? ? ? ? ? ? Check for ghostbands or EIGENVALUES BELOW XX messages ? ? ? ? ? ? ? Adjust your Energy-parameters or use -in1new switch, ? ? ? ? ? ?check RMTs ?!!! ? ? ? ? ? ?:WARN : QTL-B value eq.8390.54 ?in Band of energy ?-6.11181 ? ? ? ? ? ? ?ATOM= ? ?3 ? L= ?0 ? ? ? ? ? ?:WARN : You should change the E-parameter in case.in1 or use ? ? ? ? ? ?-in1new switch ? ? ? ? ? ?I have tried the FAQS and the manual to get rid of the error ? ? ? ? ? ?but could not. Could you please help me out there. Please ? ? ? ? ? ?also find the structure.in1 file as well. Thanks a lot. ? ? ? ? ? ?SHAHID RASUL ? ? ? ? ? ? ?___ ? ? ? ? ? ?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 ? ? ? ?-- ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? P.Blaha ?-- ? ? ? ?Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna ? ? ? ?Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698 ? ? ? ?Email: blaha at theochem.tuwien.ac.at ? ? ? ?mailto:blaha at theochem.tuwien.ac.at ? ?WWW: ? ? ? ?http://info.tuwien.ac.at/theochem/
[Wien] L2main - QTL-B Error
Your spheres are so small, that a P-s LO is not necessary and causes the problems. for the P atom change case.in1: 0.304 0- change 4 to 3 10.30 0.000 CONT 1 1 -8.80 0.005 STOP 1 0 -0.79 0.010 CONT 1 00.30 0.000 CONT 1 --- remove this line PS: I've never done a PO4 unit, which cause these extremely small spheres. Tests would be necessary which RMTs are good. ( bigger P ??) Shahid rasul schrieb: Dear Prof Blaha I am very much thankful to you for your patience and help. I changed the values in case.in1 but shows the same error. I also tried to change the bigger energy values of LO but in vain.I also tried to change the RMTS from 0 to 3% but unfortunately could not correct it. Please have a look at new case.in1, case.scf1and case.scf2 files and suggest accordingly. Thanks a lot regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Stephen Leacock - I detest life-insurance agents: they always argue that I shall some day die, which is not so. - http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html On Tue, Aug 4, 2009 at 9:00 PM, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Your case.scf2 shows: QTL-B VALUE .EQ. ** in Band of energy -0.05857 ATOM=3 L= 0 You may have noticed that the energy (-0.05857) is very different from your first error message ( -6.11181). The original case.in1 file for the 3rd atom lists: 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -8.80 0.005 STOP 1 0 -0.79 0.010 CONT 1 00.30 0.000 CONT 1 --- change to 1.0 You can see that we have two lines for L=0, i.e. a normal APW (searched from -0.79 on) and a LO (expanded at 0.3). Now have a look at your scf1 file (you did not send it) and check for the actual energy parameter for the APW (this is not necessary at -0.79). I'm sure the reason for your problem is that the two energies (for APW and for LO) are too close together. Modify the LO energy and set it eg. to 1.0. Shahid rasul schrieb: Dear Dr Blaha and users I have the same problem again and again. I have tried once more with creating new session and structure files. Please have a look at case.in1 and case.scf2 files and suggest accordingly. Thanks a lot. P.S: s and p states have different energies this time. regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Ogden Nash http://www.brainyquote.com/quotes/authors/o/ogden_nash.html - The trouble with a kitten is that when it grows up, it's always a cat. On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul srjurir at gmail.com mailto:srjurir at gmail.com wrote: Dear Dr. Blah Thanks for your reply. I changed it myself with out any clue. However, even it was not changed the generated error was the same. SHAHID RASUL On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: How was the case.in1 file produced ? Did you change anything yourself ?? 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.11 0.005 STOP 1 0 -6.11 0.010 CONT 1 00.30 0.000 CONT 1 It is very unusual that s and p states have the same energy-parameter (-6.11) ??? Shahid rasul schrieb: Dear Users I am using Wien2k for calculation of electronic structure of LiFePO4. When i start the cycle it stops and gives the following error. *L2main - QTL-B Error 129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w* I have checked the Scf file and it shows the following error: QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 ATOM=3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters or use -in1new switch, check RMTs !!! :WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 ATOM=3 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch I have tried the FAQS and the manual to get rid of the error but could not. Could you please help me out there. Please also find the structure.in1 file as well. Thanks a lot. SHAHID RASUL ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at
[Wien] L2main - QTL-B Error
Your case.scf2 shows: QTL-B VALUE .EQ. ** in Band of energy -0.05857 ATOM=3 L= 0 You may have noticed that the energy (-0.05857) is very different from your first error message ( -6.11181). The original case.in1 file for the 3rd atom lists: 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -8.80 0.005 STOP 1 0 -0.79 0.010 CONT 1 00.30 0.000 CONT 1 --- change to 1.0 You can see that we have two lines for L=0, i.e. a normal APW (searched from -0.79 on) and a LO (expanded at 0.3). Now have a look at your scf1 file (you did not send it) and check for the actual energy parameter for the APW (this is not necessary at -0.79). I'm sure the reason for your problem is that the two energies (for APW and for LO) are too close together. Modify the LO energy and set it eg. to 1.0. Shahid rasul schrieb: Dear Dr Blaha and users I have the same problem again and again. I have tried once more with creating new session and structure files. Please have a look at case.in1 and case.scf2 files and suggest accordingly. Thanks a lot. P.S: s and p states have different energies this time. regards, SHAHID RASUL Doctoral Student Department of Materials Engineering Mob:+81-80-3435-1632 Ogden Nash http://www.brainyquote.com/quotes/authors/o/ogden_nash.html - The trouble with a kitten is that when it grows up, it's always a cat. On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul srjurir at gmail.com mailto:srjurir at gmail.com wrote: Dear Dr. Blah Thanks for your reply. I changed it myself with out any clue. However, even it was not changed the generated error was the same. SHAHID RASUL On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: How was the case.in1 file produced ? Did you change anything yourself ?? 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.11 0.005 STOP 1 0 -6.11 0.010 CONT 1 00.30 0.000 CONT 1 It is very unusual that s and p states have the same energy-parameter (-6.11) ??? Shahid rasul schrieb: Dear Users I am using Wien2k for calculation of electronic structure of LiFePO4. When i start the cycle it stops and gives the following error. *L2main - QTL-B Error 129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w* I have checked the Scf file and it shows the following error: QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 ATOM=3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters or use -in1new switch, check RMTs !!! :WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 ATOM=3 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch I have tried the FAQS and the manual to get rid of the error but could not. Could you please help me out there. Please also find the structure.in1 file as well. Thanks a lot. SHAHID RASUL ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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 -- P.Blaha
[Wien] L2main - QTL-B Error
Dear Users I am using Wien2k for calculation of electronic structure of LiFePO4. When i start the cycle it stops and gives the following error. *L2main - QTL-B Error 129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w* I have checked the Scf file and it shows the following error: QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 ATOM=3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters or use -in1new switch, check RMTs !!! :WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 ATOM=3 L= 0 :WARN : You should change the E-parameter in case.in1 or use -in1new switch I have tried the FAQS and the manual to get rid of the error but could not. Could you please help me out there. Please also find the structure.in1 file as well. Thanks a lot. SHAHID RASUL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090728/17db0ee2/attachment.htm -- next part -- WFFIL(WFPRI, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.50 0.005 STOP 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -6.50 0.005 STOP 1 10.30 0.000 CONT 1 1 -3.97 0.005 STOP 1 20.30 0.010 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.11 0.005 STOP 1 0 -6.11 0.010 CONT 1 00.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -13.0 2.0 126 emin/emax/nband #red
