[Wien] case.outputjoint format
Sir, i put the 6 switch and got outputjoint file but it gives no plasma frequency as below -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= cubs2 LATTICE = B LATTICE PARAMETERS ARE =9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 83 LAST OCCUPIED BAND-INDEX : 82 EMIN, DE, EMAX : 0.0 0.00100 3.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.95625040E-02 0.70107607E-02 -0.12245 0.69710653E-02 0.51108445E-02 -0.10885 0.48960019E-02 0.35895094E-02 -0.09524 0.32799387E-02 0.24046908E-02 -0.08163 0.20655007E-02 0.15143242E-02 -0.06803 0.11953129E-02 0.87634498E-03 -0.05442 0.61200014E-03 0.44868860E-03 -0.04082 0.25818754E-03 0.18929049E-03 -0.02721 0.7645E-04 0.56086058E-04 -0.01361 0.95624936E-05 0.70107531E-05 0.0-0.62587372E-24-0.45886003E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz[eV] NaN NaN # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 -0.558795E-20 -0.409681E-20 0.10E+01 0.10E+01 0.027211 -0.264951E-20 -0.194249E-20 0.10E+01 0.10E+01 0.040817 -0.162620E-20 -0.119225E-20 0.10E+01 0.10E+01 0.054423 -0.109772E-20 -0.804795E-21 0.10E+01 0.10E+01 0.068028 -0.778156E-21 -0.570506E-21 0.10E+01 0.10E+01 List-Post: wien@zeus.theochem.tuwien.ac.at Date: Fri, 9 Nov 2012 04:35:07 -0700 From: gs...@crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121119/0c770d28/attachment.htm
[Wien] case.outputjoint format
Did you change anything else in some input files (inop, injoint) except the number of columns (xx,zz,..) and the Mode (4 or 6) ? I'm not sure, but it looks strange: LOWER AND UPPER BAND-INDEX :1 83 LAST OCCUPIED BAND-INDEX : 82 Leave the default band- and k-point indices EXACTLY as they are in the default files. Do NOT set anything in these numbers unless you know what you are doing. Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA: Sir, i put the 6 switch and got outputjoint file but it gives no plasma frequency as below -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= cubs2 LATTICE = B LATTICE PARAMETERS ARE =9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 83 LAST OCCUPIED BAND-INDEX : 82 EMIN, DE, EMAX : 0.0 0.00100 3.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.95625040E-02 0.70107607E-02 -0.12245 0.69710653E-02 0.51108445E-02 -0.10885 0.48960019E-02 0.35895094E-02 -0.09524 0.32799387E-02 0.24046908E-02 -0.08163 0.20655007E-02 0.15143242E-02 -0.06803 0.11953129E-02 0.87634498E-03 -0.05442 0.61200014E-03 0.44868860E-03 -0.04082 0.25818754E-03 0.18929049E-03 -0.02721 0.7645E-04 0.56086058E-04 -0.01361 0.95624936E-05 0.70107531E-05 0.0-0.62587372E-24-0.45886003E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz[eV] NaN NaN # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 -0.558795E-20 -0.409681E-20 0.10E+01 0.10E+01 0.027211 -0.264951E-20 -0.194249E-20 0.10E+01 0.10E+01 0.040817 -0.162620E-20 -0.119225E-20 0.10E+01 0.10E+01 0.054423 -0.109772E-20 -0.804795E-21 0.10E+01 0.10E+01 0.068028 -0.778156E-21 -0.570506E-21 0.10E+01 0.10E+01 --- Date: Fri, 9 Nov 2012 04:35:07 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only --- Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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
[Wien] case.outputjoint format
yes sir for injoint file i changed the 2nd line 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd to 0.0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd Date: Mon, 19 Nov 2012 10:59:44 +0100 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format Did you change anything else in some input files (inop, injoint) except the number of columns (xx,zz,..) and the Mode (4 or 6) ? I'm not sure, but it looks strange: LOWER AND UPPER BAND-INDEX :1 83 LAST OCCUPIED BAND-INDEX : 82 Leave the default band- and k-point indices EXACTLY as they are in the default files. Do NOT set anything in these numbers unless you know what you are doing. Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA: Sir, i put the 6 switch and got outputjoint file but it gives no plasma frequency as below -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= cubs2 LATTICE = B LATTICE PARAMETERS ARE =9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 83 LAST OCCUPIED BAND-INDEX : 82 EMIN, DE, EMAX : 0.0 0.00100 3.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.95625040E-02 0.70107607E-02 -0.12245 0.69710653E-02 0.51108445E-02 -0.10885 0.48960019E-02 0.35895094E-02 -0.09524 0.32799387E-02 0.24046908E-02 -0.08163 0.20655007E-02 0.15143242E-02 -0.06803 0.11953129E-02 0.87634498E-03 -0.05442 0.61200014E-03 0.44868860E-03 -0.04082 0.25818754E-03 0.18929049E-03 -0.02721 0.7645E-04 0.56086058E-04 -0.01361 0.95624936E-05 0.70107531E-05 0.0-0.62587372E-24-0.45886003E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz[eV] NaN NaN # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 -0.558795E-20 -0.409681E-20 0.10E+01 0.10E+01 0.027211 -0.264951E-20 -0.194249E-20 0.10E+01 0.10E+01 0.040817 -0.162620E-20 -0.119225E-20 0.10E+01 0.10E+01 0.054423 -0.109772E-20 -0.804795E-21 0.10E+01 0.10E+01 0.068028 -0.778156E-21 -0.570506E-21 0.10E+01 0.10E+01 --- Date: Fri, 9 Nov 2012 04:35:07 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only --- Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote
[Wien] case.outputjoint format
yes sir for injoint file i changed the 2nd line 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd to 0.0.00100 3. : EMIN DE EMAX FOR ENERGYGRID IN ryd This is ok. LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82 But why is the upper band index 83 ??? Either you restricted this somewhere ? Or you need to rerun lapw1/2 with a much larger Emax in case.in1 Check how many bands (eigenvalues) do you have in scf1 ? Leave the default band- and k-point indices EXACTLY as they are in the default files. Do NOT set anything in these numbers unless you know what you are doing. Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA: Sir, i put the 6 switch and got outputjoint file but it gives no plasma frequency as below -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE = cubs2 LATTICE = B LATTICE PARAMETERS ARE = 9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82 EMIN, DE, EMAX : 0.0 0.00100 3.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xx gamma_zz [eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.95625040E-02 0.70107607E-02 -0.12245 0.69710653E-02 0.51108445E-02 -0.10885 0.48960019E-02 0.35895094E-02 -0.09524 0.32799387E-02 0.24046908E-02 -0.08163 0.20655007E-02 0.15143242E-02 -0.06803 0.11953129E-02 0.87634498E-03 -0.05442 0.61200014E-03 0.44868860E-03 -0.04082 0.25818754E-03 0.18929049E-03 -0.02721 0.7645E-04 0.56086058E-04 -0.01361 0.95624936E-05 0.70107531E-05 0.0 -0.62587372E-24 -0.45886003E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz [eV] NaN NaN # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 -0.558795E-20 -0.409681E-20 0.10E+01 0.10E+01 0.027211 -0.264951E-20 -0.194249E-20 0.10E+01 0.10E+01 0.040817 -0.162620E-20 -0.119225E-20 0.10E+01 0.10E+01 0.054423 -0.109772E-20 -0.804795E-21 0.10E+01 0.10E+01 0.068028 -0.778156E-21 -0.570506E-21 0.10E+01 0.10E+01 --- Date: Fri, 9 Nov 2012 04:35:07 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only --- Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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 mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien
[Wien] case.outputjoint format
Do you have a metal ?? The plasma frequency which can be obtained from joint (option 6) needs the intraband transitions and they are present only in a metal ! Am 19.11.2012 11:58, schrieb AJAY SINGH VERMA: sir further i tried it for 2 more compounds zncdte2 and cubs2 , with only setting 6 th mode and left other things untouched, but still i am not getting plasma frequency -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= cubs2 LATTICE = B LATTICE PARAMETERS ARE =9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 88 LAST OCCUPIED BAND-INDEX : 87 EMIN, DE, EMAX : 0.0 0.00100 1.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.69041205E-02 0.55359939E-02 -0.12245 0.50331039E-02 0.40357396E-02 -0.10885 0.35349098E-02 0.28344290E-02 -0.09524 0.23681135E-02 0.18988460E-02 -0.08163 0.14912902E-02 0.11957748E-02 -0.06803 0.86301519E-03 0.69199934E-03 -0.05442 0.44186381E-03 0.35430369E-03 -0.04082 0.18641132E-03 0.14947189E-03 -0.02721 0.55232996E-04 0.44287977E-04 -0.01361 0.69041295E-05 0.55360011E-05 0.0 0.77312444E-24 0.61992142E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz[eV] 0. 0. # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 0.690264E-20 0.553480E-20 0.10E+01 0.10E+01 0.027211 0.327286E-20 0.262431E-20 0.10E+01 0.10E+01 0.040817 0.200880E-20 0.161073E-20 0.10E+01 0.10E+01 0.054423 0.135598E-20 0.108728E-20 0.10E+01 0.10E+01 0.068028 0.961235E-21 0.770756E-21 0.10E+01 0.10E+01 S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= zncdte2 LATTICE = B LATTICE PARAMETERS ARE = 12.1879820 12.1879820 24.0590770 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 190 LAST OCCUPIED BAND-INDEX : 189 EMIN, DE, EMAX : 0.0 0.00100 1.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.62905205E-01 0.52518932E-01 -0.12245 0.45681621E-01 0.37997277E-01 -0.10885 0.31937885E-01 0.26447681E-01 -0.09524 0.21279808E-01 0.17527552E-01 -0.08163 0.13313199E-01 0.10894297E-01 -0.06803 0.76438683E-02 0.62053243E-02 -0.05442 0.38776254E-02 0.31180416E-02 -0.04082 0.16202801E-02 0.12898570E-02 -0.02721 0.47764245E-03 0.37817827E-03 -0.01361 0.59704202E-04 0.47270491E-04 0.0-0.75521918E-24-0.59794086E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E+00 0.09524 0.E+00 0.E+00 0.10885 0.E+00 0.E+00 0.12245 0.E+00 0.E+00 0.13606 0.E+00 0.E+00 Plasma frequencies: w_p_xx w_p_zz[eV] NaN NaN # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx Re(eps)zz 0.013606 -0.283782E-20 -0.224683E-20 0.10E+01 0.10E+01 0.027211 -0.134555E-20
[Wien] case.outputjoint format
0.921167E+01 0.114907E+01 1.836770 0.908276E+01 0.829648E+00 0.924889E+01 0.119932E+01 1.863980 0.913547E+01 0.871337E+00 0.928649E+01 0.124899E+01 1.891190 0.918905E+01 0.913696E+00 0.932475E+01 0.129805E+01 1.918400 0.924365E+01 0.956722E+00 0.936397E+01 0.134648E+01 1.945610 0.929944E+01 0.100043E+01 0.940445E+01 0.139430E+01 1.972830 0.935663E+01 0.104485E+01 0.944656E+01 0.144155E+01 2.40 0.941536E+01 0.109000E+01 0.949062E+01 0.148826E+01 2.027250 0.947588E+01 0.113593E+01 0.953702E+01 0.153453E+01 2.054460 0.953844E+01 0.118274E+01 0.958618E+01 0.158048E+01 2.081670 0.960329E+01 0.123050E+01 0.963855E+01 0.162628E+01 2.108880 0.967074E+01 0.127934E+01 0.969462E+01 0.167211E+01 2.136090 0.974112E+01 0.132942E+01 0.975493E+01 0.171823E+01 2.163310 0.981483E+01 0.138095E+01 0.982010E+01 0.176500E+01 2.190520 0.989222E+01 0.143412E+01 0.989075E+01 0.181277E+01 2.217730 0.997380E+01 0.148928E+01 0.996766E+01 0.186209E+01 2.244940 0.100601E+02 0.154679E+01 0.100517E+02 0.191361E+01 2.272150 0.101518E+02 0.160718E+01 0.101437E+02 0.196820E+01 2.299360 0.102495E+02 0.167108E+01 0.102449E+02 0.202697E+01 2.326570 0.103540E+02 0.173935E+01 0.103565E+02 0.209144E+01 2.353790 0.104663E+02 0.181315E+01 0.104799E+02 0.216365E+01 2.381000 0.105874E+02 0.189398E+01 0.106164E+02 0.224636E+01 2.408210 0.107182E+02 0.198399E+01 0.107674E+02 0.234348E+01 2.435420 0.108598E+02 0.208616E+01 0.109340E+02 0.246053E+01 2.462630 0.110127E+02 0.220463E+01 0.59E+02 0.260530E+01 2.489840 0.111764E+02 0.234517E+01 0.113097E+02 0.278839E+01 2.517050 0.113477E+02 0.251518E+01 0.115059E+02 0.302266E+01 2.544270 0.115188E+02 0.272255E+01 0.116840E+02 0.331905E+01 2.571480 0.116757E+02 0.297143E+01 0.118119E+02 0.367504E+01 2.598690 0.118013E+02 0.325695E+01 0.118596E+02 0.406383E+01 2.625900 0.118839E+02 0.356406E+01 0.118214E+02 0.444145E+01 2.653110 0.119227E+02 0.387397E+01 0.117201E+02 0.477139E+01 2.680320 0.119282E+02 0.417238E+01 0.115929E+02 0.503955E+01 2.707530 0.119161E+02 0.445673E+01 0.114741E+02 0.525559E+01 2.734750 0.118954E+02 0.473710E+01 0.113818E+02 0.544505E+01 2.761960 0.118608E+02 0.502379E+01 0.113139E+02 0.563270E+01 2.789170 0.118000E+02 0.531514E+01 0.112577E+02 0.583161E+01 2.816380 0.117083E+02 0.559900E+01 0.112014E+02 0.604415E+01 2.843590 0.115915E+02 0.586413E+01 0.111375E+02 0.626788E+01 2.870800 0.114598E+02 0.610679E+01 0.110621E+02 0.649958E+01 Date: Mon, 19 Nov 2012 12:09:29 +0100 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format Do you have a metal ?? The plasma frequency which can be obtained from joint (option 6) needs the intraband transitions and they are present only in a metal ! Am 19.11.2012 11:58, schrieb AJAY SINGH VERMA: sir further i tried it for 2 more compounds zncdte2 and cubs2 , with only setting 6 th mode and left other things untouched, but still i am not getting plasma frequency -- S T R U C T U R A L I N F O R M A T I O N -- SUBSTANCE= cubs2 LATTICE = B LATTICE PARAMETERS ARE =9.3473450 9.3473450 17.2152230 90.00 90.00 90.00 NUMBER OF ATOMS IN UNITCELL = 3 MODE OF CALCULATION IS = RELA LOWER AND UPPER BAND-INDEX :1 88 LAST OCCUPIED BAND-INDEX : 87 EMIN, DE, EMAX : 0.0 0.00100 1.0 CPU - TIME needed: 0.0 Lifetime broadening: gamma_xxgamma_zz[eV] 0.1000 0.1000 Energy [eV] charge_xx charge_zz -0.13606 0.69041205E-02 0.55359939E-02 -0.12245 0.50331039E-02 0.40357396E-02 -0.10885 0.35349098E-02 0.28344290E-02 -0.09524 0.23681135E-02 0.18988460E-02 -0.08163 0.14912902E-02 0.11957748E-02 -0.06803 0.86301519E-03 0.69199934E-03 -0.05442 0.44186381E-03 0.35430369E-03 -0.04082 0.18641132E-03 0.14947189E-03 -0.02721 0.55232996E-04 0.44287977E-04 -0.01361 0.69041295E-05 0.55360011E-05 0.0 0.77312444E-24 0.61992142E-24 0.01361 0.E+00 0.E+00 0.02721 0.E+00 0.E+00 0.04082 0.E+00 0.E+00 0.05442 0.E+00 0.E+00 0.06803 0.E+00 0.E+00 0.08163 0.E+00 0.E
[Wien] case.outputjoint format
Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121109/e827bafb/attachment.htm
[Wien] case.outputjoint format
You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gs...@crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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/20121109/6d43d8cb/attachment-0001.htm
[Wien] case.outputjoint format
The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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/20121109/90475453/attachment.htm
[Wien] case.outputjoint format
I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121108/1b2d8693/attachment.htm
