[Wien] help Required
Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facingthe case.scf2 has Energy to separate low and high energystates: -0.38613:NOE : NUMBER OF ELECTRONS = 212.000:FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with negative value of Energy QTL-B VALUE .EQ. 30.11787 in Band of energy -3.28095 ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. please help me , Regards,M. Arshad Farhan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120704/d70a4226/attachment.htm
[Wien] QTL-B Error
Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry is for a semicore state. There should be another line for atom 7 in your case.in1 with L=2, and with a strongly negative linearization energy. Change it to -3.2, and see whether the problem has gone. Stefaan On 4/07/2012 7:54, ? wrote: Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing the case.scf2 has Energy to separate low and high energystates: -0.38613 :NOE : NUMBER OF ELECTRONS = 212.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with *negative value of Energy* QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. 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
[Wien] QTL-B Error
Dear stefaan, i checked my case.in1c file, it does not have any other line for L=2. . . .. . . 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1. . .. . . also the output file case.scf1up has it: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3:e__0007: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW:E1_0007: E( 1)=0.3000 APW+lo:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 LOCAL ORBITAL:E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 APW+lo:E0_0007: E( 0)=0.3000 APW+lo hope you can guide me further.Regards,M. Arshad Farhan Date: Wed, 4 Jul 2012 09:06:24 +0200 From: Stefaan.Cottenier at UGent.be To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] QTL-B Error Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry is for a semicore state. There should be another line for atom 7 in your case.in1 with L=2, and with a strongly negative linearization energy. Change it to -3.2, and see whether the problem has gone. Stefaan On 4/07/2012 7:54, ? wrote: Dear Wien Users and Developers, i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing the case.scf2 has Energy to separate low and high energystates: -0.38613 :NOE : NUMBER OF ELECTRONS = 212.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 while the QTL-B error has the line: with *negative value of Energy* QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM=7 L= 2 Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) E(bottom). :E2_0007: E( 2)=0.1875 E(BOTTOM)= -0.035 E(TOP)=0.410 the case discussed in UG has all the energy values having same sign but in this case, i'm confused. one more thing, the structure has reduced symmetry this Atom 7 is Mn as are Atom # 5, 6 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. 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 ___ 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/20120704/05d12d1f/attachment.htm
[Wien] Error nn
case.struct is a formatted file: every digit should be at the right place. Probably you have an extra space or so in the line with RMT for atom 5, which makes the RMT-value of your atom 5 to become an unreadable object (Not A Numerical quantity) for nn. Stefaan On 4/07/2012 18:01, ben amara imen wrote: hello i'm trying to use the supercell.When I excuted the nn file ,this error appear ERROR !!! RMT( 3)=2.0 AND RMT( 5)=NaN SUMS TO NaN GT NNN-DIST= 4.74760 ATOM 4 In ATOM 6 S RMT( 4)=2.0 AND RMT( 6)=1.8 SUMS TO 3.8 LT. NN-DIST= 4.74760 ERROR !!! RMT( 5)=NaN AND RMT( 3)=2.0 SUMS TO NaN GT NNN-DIST= 4.74760 Should be not that the atom number 5 is the dopant atom Can you help me please and thanks in advance Best regards ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] mBJ calculation
Hello, Without giving more details, it is very difficult to help you. For instance, you could show us one iteration of the log file (:log). F. Tran On Thu, 5 Jul 2012, Jameson Maibam wrote: Dear Prof. Blaha, I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the userguide. The plotted bandstructure looks exactly the same as tha of calculated by ordinary LDA. It seems taht I am unable to plot the bandstructure of mBJ calculation. Please hepl me. Yours sincerely Jameson Maibam
