Re: [Wien] wien2k workshop
Dear Prof. Blaha, Thank you for reaching out to those who were not selected for the workshop. Please is it possible to consider online participation for the lecture sessions? It will be very beneficial and possibly make for wider participation. May I wish you very fruitful workshop. Best regards. C.M.I. Okoye On Tue, 5 Mar 2024, 14:38 Peter Blaha, wrote: > Dear wien2k users, > > This is some information about our wien2k workshop in April in Trieste, > in particular to those of you who were rejected. > > For this workshop we had money for 20 supported participants from 3rd > world countries and because of the computer infrastructure a limit of 50 > total participants. > > However we had almost 350 applications in total, many of them asking for > support. It was therefore a tough decision how to select the > participants and I apologize to all of you, who were rejected. It was > simply impossible to accept (and fund) all applications, ad we had to > consider the references, poster presentation, scientific experience, but > also gender and diversity of nationality. > > I'm looking forward to see those of you who were selected in Trieste and > hope the others understand the difficulty and are not too depressed. > > Best regards > > Peter Blaha > > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > 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] Optical properties
Thank you Prof. Blaha for your response. Regards. Chukwuemeka *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha wrote: > > Recall that the material is a half-metal which is metallic in the > > dn-spin channel and semiconducting in the up-spin channel. > > > > When switch 6 is used for the metallic down-spin channel, where is the > > x joint -dn output written? Is this output the intraband contribution? > > The result is in the output file. According to the WIEN2k convention for > the program joint this is calledcase.outputjountdn > > > > > When switch 4 is subsequently used for the down-spin metallic channel, > > and x joint -dn is executed, where is the output stored or does it > > overwrite the previous result.? > > It overwrites the previous output for switch 6 > > > Switch 6 will not be used for the semiconducting up-spin channel, hence > > the plasma frequency(omega_pl(up-spin) will be zero. I do not know if > > this is correct. > > Yes, I think so. > > > The expression for the plasma frequency will have only down-spin > > contribution. > > Yes. > > > > > Sincere regards. > > > > Chukwuemeka Okoye > > > > /-- > > Chukwuemeka M I *Okoye* > > / > > /Department of Physics and Astronomy, > > / > > /University of Nigeria, > > / > > /Nsukka, Enugu State, > > / > > /Nigeria/ > > Telephone: +234 7038766990 > > E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> > > > > > > On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha > <mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > > Dear all, > > > I will appreciate some clarifications on the calculation of > optical > > > properties of half metal in which the majority (spin up) channel > is > > > semiconducting and metallic in the spin down channel. After > > calculating > > > optic -up(-dn) the following steps were followed. (i) For spin > down > > > (metallic) channel: Calculate joint -dn (with switch 6); > > > > Before the next step, look into the case.outputjointup file and write > > down the plasma frequency. It gets overwritten by switch 4. > > > > Calculate joint > > > -dn (with switch 4) > > > *_Question_*:How can the intraband and interband contributions be > > > extracted separately for this metallic spin down channel? > > > (ii) For the semiconducting spin up channel, switch 4 was used to > > > calculate joint -up. > > > _*Question*_: Where are the interband contributions written or > > does the > > > new outcome overwrite the earlier one? > > > (iii) joint-updn_lapw > > > _*Question*_: Is it necessary to use switch 6 in inkram, since we > > have > > > both semiconducting and metallic channels mixed in (iii) above? > > If 1 is > > > used in line 3 of inkram, shall we regard the outcome of x kram > as > > > 'sum' of both intraband and interband transitions? > > > > What is "switch 6" in inkram ??? > > Use 1 in the 3rd line and the result is the sum of up+dn when you > > provide the proper plama frequency (please checkout the comments how > > one > > calculates the plasmafrequency in spin-pol. calc in the UG (sec. > kram). > > > > > > > > Thanks for your kind assistance. > > > > > > Chukwuemeka Okoye > > > /-- > > > Chukwuemeka M I *Okoye* > > > / > > > /Department of Physics and Astronomy, > > > / > > > /University of Nigeria, > > > / > > > /Nsukka, Enugu State, > > > / > > > /Nigeria/ > > > Telephone: +234 7038766990 > > > E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> > > <mailto:cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>> > > > > > > ___ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.th
Re: [Wien] Optical properties
Thanks a lot Prof. Blaha. Some of my concerns were addressed by your response. I still need guidance on the following: Recall that the material is a half-metal which is metallic in the dn-spin channel and semiconducting in the up-spin channel. When switch 6 is used for the metallic down-spin channel, where is the x joint -dn output written? Is this output the intraband contribution? When switch 4 is subsequently used for the down-spin metallic channel, and x joint -dn is executed, where is the output stored or does it overwrite the previous result.? Switch 6 will not be used for the semiconducting up-spin channel, hence the plasma frequency(omega_pl(up-spin) will be zero. I do not know if this is correct. The expression for the plasma frequency will have only down-spin contribution. Sincere regards. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha wrote: > > Dear all, > > I will appreciate some clarifications on the calculation of optical > > properties of half metal in which the majority (spin up) channel is > > semiconducting and metallic in the spin down channel. After calculating > > optic -up(-dn) the following steps were followed. (i) For spin down > > (metallic) channel: Calculate joint -dn (with switch 6); > > Before the next step, look into the case.outputjointup file and write > down the plasma frequency. It gets overwritten by switch 4. > > Calculate joint > > -dn (with switch 4) > > *_Question_*:How can the intraband and interband contributions be > > extracted separately for this metallic spin down channel? > > (ii) For the semiconducting spin up channel, switch 4 was used to > > calculate joint -up. > > _*Question*_: Where are the interband contributions written or does the > > new outcome overwrite the earlier one? > > (iii) joint-updn_lapw > > _*Question*_: Is it necessary to use switch 6 in inkram, since we have > > both semiconducting and metallic channels mixed in (iii) above? If 1 is > > used in line 3 of inkram, shall we regard the outcome of x kram as > > 'sum' of both intraband and interband transitions? > > What is "switch 6" in inkram ??? > Use 1 in the 3rd line and the result is the sum of up+dn when you > provide the proper plama frequency (please checkout the comments how one > calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram). > > > > > Thanks for your kind assistance. > > > > Chukwuemeka Okoye > > /-- > > Chukwuemeka M I *Okoye* > > / > > /Department of Physics and Astronomy, > > / > > /University of Nigeria, > > / > > /Nsukka, Enugu State, > > / > > /Nigeria/ > > Telephone: +234 7038766990 > > E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> > > > > ___ > > 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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] Optical properties
Dear all, I will appreciate some clarifications on the calculation of optical properties of half metal in which the majority (spin up) channel is semiconducting and metallic in the spin down channel. After calculating optic -up(-dn) the following steps were followed. (i) For spin down (metallic) channel: Calculate joint -dn (with switch 6); Calculate joint -dn (with switch 4) *Question*:How can the intraband and interband contributions be extracted separately for this metallic spin down channel? (ii) For the semiconducting spin up channel, switch 4 was used to calculate joint -up. *Question*: Where are the interband contributions written or does the new outcome overwrite the earlier one? (iii) joint-updn_lapw *Question*: Is it necessary to use switch 6 in inkram, since we have both semiconducting and metallic channels mixed in (iii) above? If 1 is used in line 3 of inkram, shall we regard the outcome of x kram as 'sum' of both intraband and interband transitions? Thanks for your kind assistance. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Optical properties
Dear all, I will appreciate some clarifications on the calculation of optical properties of half metal in which the majority (spin up) channel is semiconducting and metallic in the spin down channel. After calculating optic -up(-dn) the following steps were followed. (i) For spin down (metallic) channel: Calculate joint -dn (with switch 6); Calculate joint -dn (with switch 4) *Question*:How can the intraband and interband contributions be extracted separately for this metallic spin down channel? (ii) For the semiconducting spin up channel, switch 4 was used to calculate joint -up. *Question*: Where are the interband contributions written or does the new outcome overwrite the earlier one? (iii) joint-updn_lapw *Question*: Is it necessary to use switch 6 in inkram, since we have both semiconducting and metallic channels mixed in (iii) above? If 1 is used in line 3 of inkram, shall we regard the outcome of x kram as 'sum' of both intraband and interband transitions? Thanks for your kind assistance. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Calculating x kram with intra-band contribution
x kram ran well with this abc.inkram 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 1 add intraband contributions? yes/no: 1/0 4.149 0.00 plasma frequencies (from joint, opt 6) 0.20 0. Gammas for Drude terms I have used 0.0 for the second plasma freq. and Gamma (because the down spin channel is semiconducting). I hope this is correct! Unfortunately, columns 2 and column 3 of the output *epsilon appears not to be correct. Columns 4 and 5 of are correctly Re_eps and Im_eps respectively. This is version 18.2. As pointed out by Prof. Gavin Abo this has been corrected in version 19.1 Thank you all so much. You have solved my problem. CMI Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Sun, Aug 9, 2020 at 6:13 PM Gavin Abo wrote: > It is recommended to use WIEN2k 19.2 rather than the 18.2 that you are > using. As you should see on the WIEN2k updates page [ > http://susi.theochem.tuwien.ac.at/reg_user/updates/ ], there was a bug > (possibly a very important one) found in the joint program for optical > calculations for WIEN2k versions prior to WIEN2k 19.1. For which you see > the problem was corrected under WIEN2k 19.1: > > *SRC_joint: joint.f (fix for wrong sign of Re-xy,Re_xz,Re_yz components. > Thanks to Jaroslav Hamrle for reporting the problem.* > > You have to run your own test cases to see what the program accepts, but > it might be that you have to run switch 6 for both "x joint -up" and "x > joint -dn" for kram for it to work correctly after previously having ran > addjoint-updn. > > The number of drude terms you have is important: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01102.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01671.html > > http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf > > The problems might be that you have three drude terms "0.1 0.1 0.3" with > NUMBER OF COLUMNS set to 2 instead of 3 for each of your drude terms in > case.injoint but only have two of them in kram "0.20 0.2" when it likely > needs to be six (three from running "x joint -up" and another three from "x > joint -dn") if the same case.injoint files were used for both -up an -dn. > > Also, I see only one plasma frequency, 4.149, in case.kram. However, > there likely needs to be two in your calculation case (one plamsa frequency > from running "x joint -up" and the second from running "x joint -dn"). > > > On 8/9/2020 10:17 AM, Chukwuemeka Okoye wrote: > > Please, find the abc.injoint: > This is a half-metallic compound. It is metallic in the majority(up-spin) > channel. > I think there is only one plasma frequency which is obtained when x joint > -up is run with switch 6. > x joint -dn is run only with switch 4( my understanding of the > Usersguide). I am using Wien2kv18.2. > Thanks > > 1 88 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX > 0.0.00100 3.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd > eV: output units eV / ryd / cm-1 > 4: SWITCH > 2: NUMBER OF COLUMNS > 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - > ONLY) > > SWITCH: > >0...JOINTDOS FOR EACH BAND COMBINATION >1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS >2...DOS FOR EACH BAND >3...DOS AS SUM OVER ALL BANDS >4...Im(EPSILON) >5...Im(EPSILON) for each band combination >6...INTRABAND contributions >7...INTRABAND contributions including band analysis > > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > > > On Sun, Aug 9, 2020 at 4:28 PM Gavin Abo wrote: > >> In addition, it 'might' be that you also need more than one plasma >> frequency. However, it has been a long time since I ran spin polarized >> optical calculation, so I don't remember for sure. >> >> >> I think there were plamsa frequencies from running both "x joint -up" and >> "x joint -dn" from a spin polarized calculation: >> >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html >> >> https://www.mail-archiv
Re: [Wien] Calculating x kram with intra-band contribution
Please, find the abc.injoint: This is a half-metallic compound. It is metallic in the majority(up-spin) channel. I think there is only one plasma frequency which is obtained when x joint -up is run with switch 6. x joint -dn is run only with switch 4( my understanding of the Usersguide). I am using Wien2kv18.2. Thanks 1 88 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 3.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV: output units eV / ryd / cm-1 4: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: 0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Sun, Aug 9, 2020 at 4:28 PM Gavin Abo wrote: > In addition, it 'might' be that you also need more than one plasma > frequency. However, it has been a long time since I ran spin polarized > optical calculation, so I don't remember for sure. > > > I think there were plamsa frequencies from running both "x joint -up" and > "x joint -dn" from a spin polarized calculation: > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18325.html > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html > > > I think it was possible to have multiple plasma frequencies from "x joint > -up" (case.outputjointup) and "x joint -dn" (case.outputjointdn) based on: > > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16645.html > > > After using addjoint-updn, I think I might have had to combine all plasma > frequencies from case.outputjointup and case.outputjointdn in case.inkram > for "x kram" to run without error. > > > On 8/9/2020 5:05 AM, Tran, Fabien wrote: > > According to the user's guide, at the 5th line of abc.inkram a value for > each column in abc.injoint should be provided. Two values are probably not > enough because the code fails when it reads this 5th line. > > > -- > *From:* Wien > on behalf of Chukwuemeka Okoye > > *Sent:* Sunday, August 9, 2020 11:36 AM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Calculating x kram with intra-band contribution > > Hi, > Please, here is abc.inkram: > > 0.1Gamma: broadening of interband spectrum > 0.0energy shift (scissors operator) > 1 add intraband contributions? yes/no: 1/0 > 4.149 plasma frequencies (from joint, opt 6) > 0.20 0.2 Gammas for Drude terms > > CMI Okoye > > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > > > On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien > wrote: > >> The error message indicates that there is a problem with your input file >> abc.inkram. Show us this file. >> >> >> >> -- >> *From:* Wien on behalf of >> Chukwuemeka Okoye >> *Sent:* Sunday, August 9, 2020 11:05 AM >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] Calculating x kram with intra-band contribution >> >> Hi, >> Please find the error on the screen: >> >> xx >> zz >> Energy units: [eV] >> Lorentzian broadening with gamma: 0.100 [eV] >> 3501 data points >> ENERGY INCREMENT: 1.361E-002 >> forrtl: severe (59): list-directed I/O syntax error, unit 5, file >> /home/cmi/abc.inkram >> Image PCRoutineLineSource >> kram 0040A2AB Unknown Unknown Unknown >> kram 0042894B Unknown Unknown Unknown >> kram 004271B5 Unknown Unknown Unknown >> kram 0040453C MAIN__179 kram.f >> kram 00403822 Unknown Unknown >> Unknownlibc-2.31.so 152C6750E0B3 __lib
Re: [Wien] Calculating x kram with intra-band contribution
Hi, Please, here is abc.inkram: 0.1Gamma: broadening of interband spectrum 0.0energy shift (scissors operator) 1 add intraband contributions? yes/no: 1/0 4.149 plasma frequencies (from joint, opt 6) 0.20 0.2 Gammas for Drude terms CMI Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Sun, Aug 9, 2020 at 10:21 AM Tran, Fabien wrote: > The error message indicates that there is a problem with your input file > abc.inkram. Show us this file. > > > > -- > *From:* Wien on behalf of > Chukwuemeka Okoye > *Sent:* Sunday, August 9, 2020 11:05 AM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Calculating x kram with intra-band contribution > > Hi, > Please find the error on the screen: > > xx > zz > Energy units: [eV] > Lorentzian broadening with gamma: 0.100 [eV] > 3501 data points > ENERGY INCREMENT: 1.361E-002 > forrtl: severe (59): list-directed I/O syntax error, unit 5, file > /home/cmi/abc.inkram > Image PCRoutineLineSource > kram 0040A2AB Unknown Unknown Unknown > kram 0042894B Unknown Unknown Unknown > kram 004271B5 Unknown Unknown Unknown > kram 0040453C MAIN__179 kram.f > kram 00403822 Unknown Unknown > Unknownlibc-2.31.so 152C6750E0B3 __libc_start_main Unknown > Unknown > kram 0040372E Unknown Unknown Unknown > 0.017u 0.005s 0:00.21 4.7%0+0k 5328+0io 20pf+0w > error: command /home/cmi/wien2k/2k18v2/kram kram.def failed > > Thanks. > > CMI Okoye > > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > > > On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien > wrote: > >> Hi, >> >> What is the error message (either on the screen or in kram.error)? >> >> >> -- >> *From:* Wien on behalf of >> Chukwuemeka Okoye >> *Sent:* Sunday, August 9, 2020 10:59 AM >> *To:* A Mailing list for WIEN2k users >> *Subject:* [Wien] Calculating x kram with intra-band contribution >> >> >> Dear all, >> I am trying to calculate optical properties for a spin-polarized >> half-metal. x optic, x joint ( with both options 6 & 4 as specified) all >> ran smoothly. Without intra-band i.e 0 in line 3 of inkram, x kram >> executed smoothly also. However, when intra-band contribution is added by >> using '1' as input in line 3 of inkram, x kram failed. >> Please, I need assistance to overcome this. >> Regards >> CMI Okoye >> >> >> *-- Chukwuemeka M I Okoye * >> >> *Department of Physics and Astronomy, * >> >> *University of Nigeria, * >> >> *Nsukka, Enugu State, * >> *Nigeria* >> Telephone: +234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng >> ___ >> 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 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] Calculating x kram with intra-band contribution
Hi, Please find the error on the screen: xx zz Energy units: [eV] Lorentzian broadening with gamma: 0.100 [eV] 3501 data points ENERGY INCREMENT: 1.361E-002 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/cmi/abc.inkram Image PCRoutineLine Source kram 0040A2AB Unknown Unknown Unknown kram 0042894B Unknown Unknown Unknown kram 004271B5 Unknown Unknown Unknown kram 0040453C MAIN__179 kram.f kram 00403822 Unknown Unknown Unknownlibc-2.31.so 152C6750E0B3 __libc_start_main Unknown Unknown kram 0040372E Unknown Unknown Unknown 0.017u 0.005s 0:00.21 4.7% 0+0k 5328+0io 20pf+0w error: command /home/cmi/wien2k/2k18v2/kram kram.def failed Thanks. CMI Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Sun, Aug 9, 2020 at 10:02 AM Tran, Fabien wrote: > Hi, > > What is the error message (either on the screen or in kram.error)? > > > -- > *From:* Wien on behalf of > Chukwuemeka Okoye > *Sent:* Sunday, August 9, 2020 10:59 AM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] Calculating x kram with intra-band contribution > > > Dear all, > I am trying to calculate optical properties for a spin-polarized > half-metal. x optic, x joint ( with both options 6 & 4 as specified) all > ran smoothly. Without intra-band i.e 0 in line 3 of inkram, x kram > executed smoothly also. However, when intra-band contribution is added by > using '1' as input in line 3 of inkram, x kram failed. > Please, I need assistance to overcome this. > Regards > CMI Okoye > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > ___ > 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] Calculating x kram with intra-band contribution
Dear all, I am trying to calculate optical properties for a spin-polarized half-metal. x optic, x joint ( with both options 6 & 4 as specified) all ran smoothly. Without intra-band i.e 0 in line 3 of inkram, x kram executed smoothly also. However, when intra-band contribution is added by using '1' as input in line 3 of inkram, x kram failed. Please, I need assistance to overcome this. Regards CMI Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Calculating x kram with intra-band contribution
Dear all, I am trying to calculate optical properties for a spin polarized half-metal. x optic, x joint( with both options 6 & 4 as specified) all ran smoothly. Without intra-band i.e 0 in line 3, x kram ran smoothly also. However, when intra-band contribution is added by using '1' as input in line 3, x kram failed. Please, I need assistance to overcome this. Regards CMI Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Use of -in1new switch
Thank you all for your assistance. Total energy for calculation with with in1new : -21632.231418 Ry; Equilibrium lattice constant (a0) = 6.0218A, B0 = 180GPa Total energy for calculation *without *in1new : -21632.243558 Ry, Equilibrium lattice 6.0779A, B0 =135GPa Expmental lattice constant = 5.924A The warnings appeared in the first few cycles(first 4 out of 17) . Perhaps following the suggestions, one could choose the result from calculation *without in1new switch* since :ENE is clearly more negative. Regards *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Wed, May 6, 2020 at 6:32 PM Tran, Fabien wrote: > In addition to what P. Blaha wrote, comparing the total energy (:ENE) of > the two calculations may tell you which one is the most reliable. The one > with the most negative :ENE should be considered. > > > -- > *From:* Wien on behalf of > Chukwuemeka Okoye > *Sent:* Wednesday, May 6, 2020 6:48 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Use of -in1new switch > > Hi, The equation-of-state fits are quite good. Thanks. > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > > > On Wed, May 6, 2020 at 5:25 PM Chukwuemeka Okoye > wrote: > >> Hi, >> For calculation without -in1new, B0 =135GPa, with -in1new switch B0 >> =180GPa. FCC structure(F-43m) >> >> >> *-- Chukwuemeka M I Okoye * >> >> *Department of Physics and Astronomy, * >> >> *University of Nigeria, * >> >> *Nsukka, Enugu State, * >> *Nigeria* >> Telephone: +234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng >> >> >> On Wed, May 6, 2020 at 5:09 PM Tran, Fabien >> wrote: >> >>> Hi, >>> >>> What are differences for B0 and the geometry? >>> >>> >>> -- >>> *From:* Wien on behalf of >>> Chukwuemeka Okoye >>> *Sent:* Wednesday, May 6, 2020 5:52 PM >>> *To:* A Mailing list for WIEN2k users >>> *Subject:* [Wien] Use of -in1new switch >>> >>> Dear All, >>> I noticed significant disparity in the outcome of structure optimization >>> when the -in1new switch is used and when it is not used. Specifically, the >>> bulk moduli (B0) are quite different. This is despite the fact all other >>> parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both >>> cases. The only difference is that in one case the the sequence is >>> init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw >>> , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job. >>> >>> your kind assistance will be highly appreciated. >>> >>> Regards >>> >>> >>> *-- Chukwuemeka M I Okoye * >>> >>> *Department of Physics and Astronomy, * >>> >>> *University of Nigeria, * >>> >>> *Nsukka, Enugu State, * >>> *Nigeria* >>> Telephone: +234 7038766990 >>> E-mail: cmi.ok...@unn.edu.ng >>> ___ >>> 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 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] Use of -in1new switch
Hi, The equation-of-state fits are quite good. Thanks. *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Wed, May 6, 2020 at 5:25 PM Chukwuemeka Okoye wrote: > Hi, > For calculation without -in1new, B0 =135GPa, with -in1new switch B0 > =180GPa. FCC structure(F-43m) > > > *--Chukwuemeka M I Okoye* > > *Department of Physics and Astronomy,* > > *University of Nigeria, * > > *Nsukka, Enugu State,* > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > > > On Wed, May 6, 2020 at 5:09 PM Tran, Fabien > wrote: > >> Hi, >> >> What are differences for B0 and the geometry? >> >> >> -- >> *From:* Wien on behalf of >> Chukwuemeka Okoye >> *Sent:* Wednesday, May 6, 2020 5:52 PM >> *To:* A Mailing list for WIEN2k users >> *Subject:* [Wien] Use of -in1new switch >> >> Dear All, >> I noticed significant disparity in the outcome of structure optimization >> when the -in1new switch is used and when it is not used. Specifically, the >> bulk moduli (B0) are quite different. This is despite the fact all other >> parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both >> cases. The only difference is that in one case the the sequence is >> init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw >> , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job. >> >> your kind assistance will be highly appreciated. >> >> Regards >> >> >> *-- Chukwuemeka M I Okoye * >> >> *Department of Physics and Astronomy, * >> >> *University of Nigeria, * >> >> *Nsukka, Enugu State, * >> *Nigeria* >> Telephone: +234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng >> ___ >> 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] Use of -in1new switch
Hi, For calculation without -in1new, B0 =135GPa, with -in1new switch B0 =180GPa. FCC structure(F-43m) *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Wed, May 6, 2020 at 5:09 PM Tran, Fabien wrote: > Hi, > > What are differences for B0 and the geometry? > > > -- > *From:* Wien on behalf of > Chukwuemeka Okoye > *Sent:* Wednesday, May 6, 2020 5:52 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] Use of -in1new switch > > Dear All, > I noticed significant disparity in the outcome of structure optimization > when the -in1new switch is used and when it is not used. Specifically, the > bulk moduli (B0) are quite different. This is despite the fact all other > parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both > cases. The only difference is that in one case the the sequence is > init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw > , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job. > > your kind assistance will be highly appreciated. > > Regards > > > *-- Chukwuemeka M I Okoye * > > *Department of Physics and Astronomy, * > > *University of Nigeria, * > > *Nsukka, Enugu State, * > *Nigeria* > Telephone: +234 7038766990 > E-mail: cmi.ok...@unn.edu.ng > ___ > 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] Use of -in1new switch
Dear All, I noticed significant disparity in the outcome of structure optimization when the -in1new switch is used and when it is not used. Specifically, the bulk moduli (B0) are quite different. This is despite the fact all other parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both cases. The only difference is that in one case the the sequence is init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job. your kind assistance will be highly appreciated. Regards *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Maximum value of RK_max
Dear Wien Users/Developers, Just to know whether a value of RK_max greater than 5-9(10 for example) is meaningful or acceptable for APW +lo calculation. Thanks. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] Maximum value of RK_max
Dear Users, Just to know whether a value of RK_max greater than 5-9(10 for example) is meaningful or acceptable for APW +lo calculation. Thanks. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] FERMI ERROR
Dear Prof. Blaha, Thanks for your quick response. The job is running ok now. I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation? Best regards Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Tue, May 2, 2017 at 9:37 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > You have to remove the line: > 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX > > On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote: > >> Dear Wien Users, >> I am running a spin -orbit calculation in which I removed RLO as shown >> in case.inso below: >> WFFIL >> 4 1 0 llmax,ipr,kpot >> -12. 3.5 emin,emax (output energy window) >>0. 0. 1. direction of magnetization (lattice vectors) >> 0 number of atoms for which RLO is added >> 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times >> 2 1 2number of atoms for which SO is switch >> off; atoms >> Then the following: >> >> LAPW0 END >> LAPW1 END >> LAPWSO END >> FERMI - Error >> >> stop error >>> >> When RLO is added, the job runs without any hitch. >> Please, I need your kind assistance to overcome this challenge. >> >> Chukwuemeka Okoye >> >> /-- >> Chukwuemeka M I *Okoye* >> / >> /Department of Physics and Astronomy, >> / >> /University of Nigeria, >> / >> /Nsukka, Enugu State, >> / >> /Nigeria/ >> Telephone: +234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> >> >> >> ___ >> 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 >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -- > ___ > 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 > ___ 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] FERMI ERROR
Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times 2 1 2number of atoms for which SO is switch off; atoms Then the following: LAPW0 END LAPW1 END LAPWSO END FERMI - Error > stop error When RLO is added, the job runs without any hitch. Please, I need your kind assistance to overcome this challenge. Chukwuemeka Okoye *--Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng ___ 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] hi
http://www.educaclubviajes.com/components/com_weblinks/facebook.php?qtnaq892pqy.html okoyecmi Chukwuemeka Okoye = Concept, n.: Any idea for which an outside consultant billed you more than $25,000. ___ 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] Compilation problem
Dear Wien users, I am compiling? Wien2k v9.2 on Mandriva 10.1 32-bit iso using?Intel Compiler 11.1. ? My current settings are:? O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread -i-static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_intel -lmkl_lapack -lguide -lpthread ? ?Here is a sample of the outcome. ? SRC_structeditor/SRC_ncmsymmetry ... rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry make: Circular module.o - module.o dependency dropped. ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c module.f ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c gtfnam.f ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c errflg.f ifort -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o? order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread -i-static -lmkl_intel -lmkl_lapack -lguide -lpthread?? /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference to `mkl_pds_sp_blkslv_pardiso'??? /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_gmp_mpn_mod_1' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_lapack_zgetrf' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference to `mkl_serv_xerbla'? /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_serv_getcpufreque ? ? Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_dipan/compile.msg:make: *** [dipan] Error 1 SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1 SRC_filtvec/compile.msg:make: *** [real] Error 2 SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1 SRC_filtvec/compile.msg:make: *** [complex] Error 2 SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1 SRC_lapw7/compile.msg:make: *** [real] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1 SRC_lapw7/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1 SRC_structeditor/compile.msg:make: *** [all] Error 2 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 ? Any suggestion to enable me overcom this problem will be appreciated ? Thanks ? Emeka ?Okoye Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100510/350e73a4/attachment.htm
[Wien] [SPAM?] Re: Compilation problem
Dear Prof Gerhard Fecher, ? Thanks for your suggestion. I?have tried it following -L/opt/intel/Compiler/11.1/069/mkl/lib/32 with various options of lapack lguide lpthread without?success Thanks Emeka Okoye Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com --- On Mon, 5/10/10, Gerhard Fecher fecher at uni-mainz.de wrote: From: Gerhard Fecher fec...@uni-mainz.de Subject: Re: [Wien] Compilation problem To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Monday, May 10, 2010, 11:18 AM may be you need the -L/... directive also for the R_LIB line, did you check the Intel MKL manual or webpage for the linker options and what libraries to use ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Chukwuemeka Okoye [okoyecmi at yahoo.com] Gesendet: Montag, 10. Mai 2010 19:45 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Compilation problem Dear Wien users, I am compiling? Wien2k v9.2 on Mandriva 10.1 32-bit iso using Intel Compiler 11.1. My current settings are: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags: $(FOPT) -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread -i-static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_intel -lmkl_lapack -lguide -lpthread Here is a sample of the outcome. SRC_structeditor/SRC_ncmsymmetry ... rm -f *.o *_tmp_.* *.P *.mod ncmsymmetry make: Circular module.o - module.o dependency dropped. ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c module.f ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c gtfnam.f ifort? -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -c errflg.f ifort -o ./ncmsymmetry module.o gtfnam.o errflg.o errclr.o outerr.o ncmsymmetry.o determinant.o euler.o inversa.o make_struct_klist.o test_symetry.o def_Ylm_rot_mat.o def_spin_rot_mat.o make_point_groups.o make_lm_list.o fix_nonmagatom.o lapack.o fix_rotloc.o fiteta.o symop.o class.o dirdeh.o kurki.o lmsort.o matrot.o dirdef.o lapack2.o symgen.o? order_symoper.o pglsym.o put.o matinv.o ludcmp.o lubksb.o -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -L/opt/intel/Compiler/11.1/069/mkl/lib/32 -pthread -i-static -lmkl_intel -lmkl_lapack -lguide -lpthread /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference to `mkl_pds_sp_blkslv_pardiso' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_gmp_mpn_mod_1' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_lapack_zgetrf' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_lapack.so: undefined reference to `mkl_serv_xerbla' /opt/intel/Compiler/11.1/069/mkl/lib/32/libmkl_intel.so: undefined reference to `mkl_serv_getcpufreque Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_dipan/compile.msg:make: *** [dipan] Error 1 SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1 SRC_filtvec/compile.msg:make: *** [real] Error 2 SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1 SRC_filtvec/compile.msg:make: *** [complex] Error 2 SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1 SRC_lapw7/compile.msg:make: *** [real] Error 2 SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1 SRC_lapw7/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_mixer/compile.msg:make: *** [mixer] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1 SRC_structeditor/compile.msg:make: *** [all] Error 2 SRC_structeditor/SRC_ncmsymmetry
