Re: [Wien] elastic canstant
Dear Baghdad, Your data file ( VstVene) is not correct.If you choose 5 strains, that file (VstVene) should contain 5 lines of data in the form of the amount of strain and the amount of energy related to it. But, you have 2 lines of data. With best?Morteza Good evening Please doctor, how can I solve this problem? When calculating the elastic properties and applying the following command C_ana_elast_lapw, the problem appeared as shown in the picture thank you docotor ___ 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] Query regarding elastic constants of SnSe2
Dear Gerhard,Thanks for your reply.I will check as soon as possible because i am so busy for writting another program about elastic properties. With best Morteza___ 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] Query regarding elastic constants of SnSe2
HiPlease check parameters ( lattice parameters, XC, kpoint mesh , ...) which you have used for calculations with them in SnSe2 paper.As i could findYou:a= 3.89218 Ang, c=6.582611XC= PBE IF your system is Spin-plorized your command run must be: runsp_lapw paper:a=3.811 Ang, c=6.137XC=LDAKpoint mesh= 15×15×11 DId you checked forces on atoms after minimization?? Hexagonal compounds have five independent elastic constants (C66=(c11-c12)/2)AndTetragonal compounds have 6 or 7 independent elastic constants.___ 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] Query regarding elastic constants of SnSe2
When the sensitivity of elastic constant calculations ignores with respect to the order of fit. However from view point of theory, when the strain is small ( very small) , the optimized value for order of fit is 2. IRelast package checks sensitivity of elastic constants calculations to the order of fit and prints them.___ 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] Query regarding elastic constants of SnSe2
Dear Shamik,As i checked your scf files for C33 calculation, I saw there are forces on your atoms (atom 2) and you must relax your stuct files ( runsp_lapw -min . or min_lapw " runsp_lapw ". Try to converge "Energy, Charge and force"runsp_lapw -min . -ec 0.0001 -cc ... -fc ... With best,Morteza___ 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] Query regarding elastic constants of SnSe2
Dear S. Chakrabarti,It is clear with this information we can not help you.Send your original struct file (SnSe2.struct) along with all scf files related to C33 calculations as well as papers about elastic constants of SnSe2 compound. How have you calculated elastic constants of SnSe2??Have you optimized lattice parameters , Rkmax, number of kpoint and...?? What is your exchange-correlation?? Have you converged Charge and Energy?? With best,Morteza -- Forwarded message - From: shamik chakrabarti Date: Sun, 4 Aug 2024 at 14:02 Subject: Query regarding elastic constants of SnSe2 To: A Mailing list for WIEN2k users Dear Wien2k users, I have simulated elastic constants of SnSe2 using IRElast Package interfaced with wien2k. I have obtained 5 constants as;c11=94.575, c12=27.192, c13=23.2555, c33=102.7 and c55=22.384 However, in literature, it is indicated that there are 6 constants;c11=111, c12=33.39, c13=33.08, c33 = 22.63, c44=44.48, c66= 38.80. My queries are ;(1) I have obtained c55 (with 5 constants) while literature shows c44 & c66 (with 6 constants). Why?(2) There is a big mismatch in the value of C33. Why? Looking forward to hearing from you. with regards, -- Dr. Shamik ChakrabartiResearch Fellow Department of PhysicsIndian Institute of Technology PatnaBihta-801103PatnaBihar, India -- Dr. Shamik ChakrabartiResearch Fellow Department of PhysicsIndian Institute of Technology PatnaBihta-801103PatnaBihar, India ___ 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] IRelast creates incorrect structure file
What are the values of strains?? You should change value of strain to avoid ROUNDING PROBLEM. Sent from Yahoo Mail on Android___ 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] IRelast creates incorrect structure file
Dear N. Mikhail , I will try to check your structure and guide you as soon.With best,Morteza Sent from Yahoo Mail on Android___ 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] Error in IRelast initialization for tetragonal structure | too many arguments
Dear Peter,Thank you very much for your guide and help.Sorry for my delay for replying.With best,Morteza Sent from Yahoo Mail on Android___ 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] elastic
Hello,In the script-elastic subdirectory type chmod +x * and press enter key. With best Morteza Sent from Yahoo Mail on Android On Sat, Sep 30, 2023 at 0:20, Baghdad Sehoul wrote: Hello I am in the process of calculating the elastic properties, but I encounter this problem and there is no solution to it. For your information, I am new to dealing with the wien2k code Please can you 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] calLa_Pre WIEN2k
Dear E. Márquez,calLa_Pre reads data from case_initial.struct and case.outputeos files and then by using value of pressure (reads from ".pressure" file) and Murnaghan equation (reads data from "case.outputeos") creates "init.struct" file at constant c/a and b/a ratio ( calculates new lattice parameters under pressure and at constant c/a and b/a ratio). to call the program in the terminal for specific data you must update program or copy the specific data as Wien2k formats ( as case_initial.struct and case.outputeos files). What is your specific data??? Is your specific data as Wien2k formats files?? With bestMorteza Sent from Yahoo Mail on Android On Thu, Aug 24, 2023 at 2:47, ECKER YAEL MARQUEZ RICO<316049...@quimica.unam.mx> wrote: Dear Professor Morteza Jamal, I am Ecker Márquez, from a research group in the Faculty of Chemistry at the National Autonomous University of Mexico. I am writing in reference to one of your contributions to the WIEN2k code, calLa_Pre. Is there any way to call the program in the terminal for specific data? Or the program is automatically called when an optimization is made? If so, where are the results printed? I read the user guide but did not find information. Thank you in advance. Best regards,Ecker Márquez ___ 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] Error while performing elastic constant calcution
Are you sure your original struct file ( C2.struct) is correct?? This error (ERROR status in Styp4__0.0 )is related to your original struct file. What happend if you use C2.struct_sgroup file otherwise C2.struct file?? Please send your original struct file for me. With best, Morteza ___ 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] Error while running elastic calculations
Send your compound along with data ( value of pressure, case.outputeos if there is) for me. m_jama...@yahoo.com ___ 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] Error while running elastic calculations
Are files in the \SRC_IRelast\script-elastic subdirectory as Executable files?? ___ 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] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I was able to verify the crash using e=0.3 for C44 with -set-TOL option as: sgroup -wi tio2r.struct -wo tio2r.struct_sgroup -set-TOL=0.001 And then cp tio2r.struct_sgroup tio2r.struct With best, Morteza On Tuesday, November 15, 2022, 08:28:44 PM GMT+3:30, Park, Ken wrote: I don’t know which strain energy you are referring to by C11. Since C11+C12 (or Strain type 1) preserves the tetragonal symmetry, there is no issue in energy. Here are the requested energy values at zero strain: For C11-C12 (T to O), -4018.09120388 For C33 (T to T), -4018.09118114 For C66 (T to O), -4018.09118114 (As stated in the other email, I was able to calculate the e=0 in O to get -4018.09271499) By the way, were you able to verify the crash using e=0.3 for C44? From:m_jama...@yahoo.com Date: Monday, November 14, 2022 at 10:06 PM To: A Mailing list for WIEN2k users , Park, Ken Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2 I checked your results. In this situation, i prefer to remove zero-strain (e=0) from your calculations. It behaves as a bad-point (energy jump) Can you send me the energy of zero-strain for c11, c33, c66 ,... calculations? In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263) ,we found C44=122.3 GPa for TiO2(Rutile). With best, Morteza On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken wrote: Prof. Jamal, Thank you for your reply. I just emailed you with the requested files. I also have included *.outputeos, which was used to calculate the elastic moduli at 0 GPa. Sincerely, Ken From:Wien on behalf of Morteza Jamal via Wien Date: Monday, November 14, 2022 at 4:22 AM To: wien@zeus.theochem.tuwien.ac.at Cc: m_jama...@yahoo.com Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2 I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01). Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them (m_jama...@yahoo.com) Please see: https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&reserved=0 https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&reserved=0 With best, Morteza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3D&reserved=0 SEARCH the MAILING-LIST at: https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3D&reserved=0 ___ 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] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I checked your results.
In this situation, i prefer to remove zero-strain (e=0) from your calculations.
It behaves as a bad-point (energy jump)
Can you send me the energy of zero-strain
for c11, c33, c66 ,... calculations?
In our previous research( int.J.Electrochem.Sci.,8(2013)12252-12263)
,we found C44=122.3 GPa for TiO2(Rutile).
With best,
Morteza
On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken
wrote:
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Prof. Jamal,
Thank you for your reply. I just emailed you with the requested files. I also
have included *.outputeos, which was used to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From:Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at
Cc: m_jama...@yahoo.com
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc
0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar
and zip files till check them (m_jama...@yahoo.com)
Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&reserved=0
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&reserved=0
With best,
Morteza
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Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
Thanks. I will check and inform you.
With best,
Morteza
On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken
wrote:
#yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 filtered
{}#yiv2702411242 filtered {}#yiv2702411242 p.yiv2702411242MsoNormal,
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Prof. Jamal,
Thank you for your reply. I just emailed you with the requested files. I also
have included *.outputeos, which was used to calculate the elastic moduli at 0
GPa.
Sincerely,
Ken
From:Wien on behalf of Morteza Jamal
via Wien
Date: Monday, November 14, 2022 at 4:22 AM
To: wien@zeus.theochem.tuwien.ac.at
Cc: m_jama...@yahoo.com
Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc
0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar
and zip files till check them (m_jama...@yahoo.com)
Please see:
https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&reserved=0
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With best,
Morteza
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Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2
I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01). Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them (m_jama...@yahoo.com) Please see: http://wien2k.at/reg_user/unsupported/bad-point.mkv http://wien2k.at/reg_user/unsupported/bad-point-2022.mkv With best, Morteza ___ 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] IRelast error in C_ana_elast_lapw
This error comes from this fact that minus value of c12 for your calculations(i think for c12 less than -50) leads to Inverse matrix of ELC-matrix is not calculate correctly. With best, Morteza - Forwarded Message - From: "m_jama...@yahoo.com" To: "wien@zeus.theochem.tuwien.ac.at" Sent: Thursday, September 8, 2022, 10:16:31 PM GMT+4:30Subject: Re: [Wien] IRelast error in C_ana_elast_lapw 1) i think your results are not correct. 2) usually, results of order of fit= 3 are acceptable. 3) error comes from minus value of c12 = -58. for order of fit= 4 ___ 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] IRelast error in C_ana_elast_lapw
1) i think your results are not correct. 2) usually, results of order of fit= 3 are acceptable. 3) error comes from minus value of c12 = -58. for order of fit= 4 ___ 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] Error while running IRelast - calljob_lapw
There are two ways: 1-Repeat your example again and in section Enter Data for auto initialization give L-max 8 otherwise 8.0 2- edit file "auto_init_lapw" and correct L-max as: initIR_lapw -lmax 8 Otherwise initIR_lapw .-lmax 8.0 With best, Morteza ___ 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] Error while running IRelast - calljob_lapw
Your problem means in the IRelast package initIR_lapw is not run correctly. Please ckeck: 1-Is it initIR_lapw as a executable program? 2- can you run initIR_lapw in the batch mode. initIR_lapw - b Creat a struct file and run initIR_lapw -b 3- Which dir/subdir have you got initIR_lapw program?? It can be useful if you let me know them by photo and send to my email (m_jama...@yahoo.com) With best, Morteza ___ 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] Error while running IRelast - calljob_lapw
Please check whether initIR_lapw is as an Executable program or not. Usually color of EXE program is as green color when you get "ls" in terminal. ___ 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] Error in IRelast
This means, IRelast package can not find C_setupc1112 program in the main directory which you have installed WIEN2k package and it is clear IRelast package have not installed correctly and you must recompile it. Please do the steps that "Gavin Abo" have obtained them. With best,Morteza Jamal___ 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] Procedure-IRelast
Dear Wien2k Users, The most fundamental procedure for finding elastic constants using IRelast-package, is to use the theoretically optimized lattice Volume. This means your system is at ZERO-Pressure. With best,Morteza Jamal___ 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] IRelast-package
#Why ?? #After an installation of WIEN2k_21 this #script is already in $WIENROOT Thanks #PS: It would be nice if you could #answer/solve the problems with IRelast #mentioned in the mailing list recently. #Regards Ok. With best, Morteza #Am 29.06.2022 um 11:13 schrieb Morteza #Jamal via Wien: ___ 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] IRelast-package
Dear Users, For using IRelast package, please copy initIR_lapw from SRC_IRelast/script-elastic/ to $WIENROOT (main directory of Wien2k Package). With best, Morteza ___ 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
