[Wien] Constraining position in case.inM
Dear Wien2k users, If I want to keep some positions of atoms of a primitive cell during force minimization should I follow the following steps; (1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z) which I want to remain fixed in case.inM (2) remove file case.tmpM (3) x pairhess (4) min_lapw Looking forward to your reply in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, 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
[Wien] Error in LAPW2
Dear Sir/Ma'am, Greetings! After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118, 28344 (2014)), in 140th cycle it is showing following error: sed: can't read s/\/$//: No such file or directory LAPW2 - Error. Check file lapw2.error cp: cannot stat '.in.tmp': No such file or directory However force and charge have already been converged. Energy is not yet. Please tell me the solution. Regards Peeyush Kumar Kamlesh ___ 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 parallel LAPW2
I am wondering why the problem occurs only at the largest volume, If the problem appears only at a +10% volume, what about the other volumes and for example +9% or +11% Is the charge density from dstart or extrpolated from +5% volume, in the latter case was this correctly converged or already faulty ? As Laurence suspects, is the structure ok, at all ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] Gesendet: Freitag, 26. März 2021 16:30 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Error in parallel LAPW2 I took your file and initialized it, admittedly with a slightly different mixer. I had no problems, so it is hard to guess what your problem is. You need to look in *dayfile*, the output of the run (e.g. email if it was a remote job) or similar. Also look in the relevant case.output* for something wrong. Several additional comments: 1) Based upon a quick BVS analysis, your unit cell should be around 38.644993 17.954890 32.663086 (-17 relative to your +10). I think using -10 to +10 is too large, and you should start with a more sensible estimate such as the BVS. 2) The number of k-points should roughly scale as 1/Volume. If I assume 1000 for a small 4x4x4 Angstrom cell then for your cell it should be about 16. 3) Why do you only have P-1? Is this based upon some refinement with low symmetry (that may be wrong) or what? I expect that the structure has higher symmetry. I have seen (too) many people on this list recently using P1 or P-1 cells, which are in most cases going to be wrong. On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban mailto:mamani...@gmail.com>> wrote: Dear Prof. Blaha, Previously, I have followed the steps as: deleted the case.struct file copied the struct file for +10 as case.struct x dstart run_lapw -I -fc 10.0 -p And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" at the first cycle. Now, I have created a new case directory and saved the +10.struct as case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has been executed. Here, the struct file for +10 is attached below. On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban mailto:mamani...@gmail.com>> wrote: Dear Prof. Blaha, Thank you very much for the help!! First, I have activated both min and run_lapw in optimize.job to find the energy of the relaxed one, and could realize the serious mistake now. Second, yes, the calculation crashes in the first cycle for +10. Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the following message at the first cycle: "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1". May I find the volume optimization with a smaller RKmax value to avoid the large data error and later I can have scf with the optimized lattice parameters. converged RKmax and Kmesh? On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban mailto:mamani...@gmail.com>> wrote: Dear experts and users, In addition to the above information, I want to mention that commands used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 respectively. The energy versus volume graph (fitted to Murnaghan equation of state) looks very different from the usual. I am not getting any idea why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10% of change in volume. I need your valuable suggestions to proceed with the calculation. On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban mailto:mamani...@gmail.com>> wrote: Dear experts and users, I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro which states "error in parallel lapw2". The scf calculations have been completed for the volume changes of -10, -5, 0, 5%. Looking forward for your suggestion. If you need any additional information please let me know. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar -- With regards Anupriya Nyayban Ph.D. Scholar Department
Re: [Wien] Error in parallel LAPW2
I took your file and initialized it, admittedly with a slightly different mixer. I had no problems, so it is hard to guess what your problem is. You need to look in *dayfile*, the output of the run (e.g. email if it was a remote job) or similar. Also look in the relevant case.output* for something wrong. Several additional comments: 1) Based upon a quick BVS analysis, your unit cell should be around 38.644993 17.954890 32.663086 (-17 relative to your +10). I think using -10 to +10 is too large, and you should start with a more sensible estimate such as the BVS. 2) The number of k-points should roughly scale as 1/Volume. If I assume 1000 for a small 4x4x4 Angstrom cell then for your cell it should be about 16. 3) Why do you only have P-1? Is this based upon some refinement with low symmetry (that may be wrong) or what? I expect that the structure has higher symmetry. I have seen (too) many people on this list recently using P1 or P-1 cells, which are in most cases going to be wrong. On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban wrote: > Dear Prof. Blaha, > > Previously, I have followed the steps as: > deleted the case.struct file > copied the struct file for +10 as case.struct > x dstart > run_lapw -I -fc 10.0 -p > And, I have got the message as "forrtl: severe (67): input statement > requires too much data, unit 10, file/case/./case.vector_1" at the first > cycle. > > Now, I have created a new case directory and saved the +10.struct as > case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. > The same message could be seen at the beginning when ""run_lapw -p -fc > 10.0" has been executed. > > Here, the struct file for +10 is attached below. > > > > > On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban > wrote: > >> Dear Prof. Blaha, >> >> >> Thank you very much for the help!! >> >> First, I have activated both min and run_lapw in optimize.job to find the >> energy of the relaxed one, and could realize the serious mistake now. >> >> Second, yes, the calculation crashes in the first cycle for +10. >> >> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the >> following message at the first cycle: >> "forrtl: severe (67): input statement requires too much data, unit 10, >> file/case/./case.vector_1". >> >> May I find the volume optimization with a smaller RKmax value to avoid >> the large data error and later I can have scf with the optimized lattice >> parameters. converged RKmax and Kmesh? >> >> >> >> >> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban >> wrote: >> >>> Dear experts and users, >>> >>> In addition to the above information, I want to mention that commands >>> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" >>> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 >>> respectively. The energy versus volume graph (fitted to Murnaghan equation >>> of state) looks very different from the usual. I am not getting any idea >>> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10% >>> of change in volume. I need your valuable suggestions to proceed with the >>> calculation. >>> >>> >>> >>> >>> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban >>> wrote: >>> Dear experts and users, I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro which states "error in parallel lapw2". The scf calculations have been completed for the volume changes of -10, -5, 0, 5%. Looking forward for your suggestion. If you need any additional information please let me know. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar >>> >>> >>> -- >>> With regards >>> Anupriya Nyayban >>> Ph.D. Scholar >>> Department of Physics >>> NIT Silchar >>> >> >> >> -- >> With regards >> Anupriya Nyayban >> Ph.D. Scholar >> Department of Physics >> NIT Silchar >> > > > -- > With regards > Anupriya Nyayban > Ph.D. Scholar > Department of Physics > NIT Silchar > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BZkxzKUPKVo8jz9msZ6emZ3TYR4PAsBxIM1BKkIHi62PXxywzRUjAfafZYmYaitVWdQnQw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BZkxzKUPKVo8jz9msZ6emZ3TYR4PAsBxIM1BKkIHi62PXxywzRUjAfafZYmYaisqZXCsew$ > -- Professor
Re: [Wien] Error in parallel LAPW2
Dear Prof. Blaha, Previously, I have followed the steps as: deleted the case.struct file copied the struct file for +10 as case.struct x dstart run_lapw -I -fc 10.0 -p And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" at the first cycle. Now, I have created a new case directory and saved the +10.struct as case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has been executed. Here, the struct file for +10 is attached below. On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban wrote: > Dear Prof. Blaha, > > > Thank you very much for the help!! > > First, I have activated both min and run_lapw in optimize.job to find the > energy of the relaxed one, and could realize the serious mistake now. > > Second, yes, the calculation crashes in the first cycle for +10. > > Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the > following message at the first cycle: > "forrtl: severe (67): input statement requires too much data, unit 10, > file/case/./case.vector_1". > > May I find the volume optimization with a smaller RKmax value to avoid the > large data error and later I can have scf with the optimized lattice > parameters. converged RKmax and Kmesh? > > > > > On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban > wrote: > >> Dear experts and users, >> >> In addition to the above information, I want to mention that commands >> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" >> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 >> respectively. The energy versus volume graph (fitted to Murnaghan equation >> of state) looks very different from the usual. I am not getting any idea >> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10% >> of change in volume. I need your valuable suggestions to proceed with the >> calculation. >> >> >> >> >> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban >> wrote: >> >>> Dear experts and users, >>> >>> I was calculating the volume optimization in parallel (with 8 cores) of >>> an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC >>> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 >>> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: >>> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were >>> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro >>> which states "error in parallel lapw2". The scf calculations have been >>> completed for the volume changes of -10, -5, 0, 5%. >>> >>> Looking forward for your suggestion. >>> If you need any additional information please let me know. >>> >>> Thank you in advance. >>> >>> -- >>> With regards >>> Anupriya Nyayban >>> Ph.D. Scholar >>> Department of Physics >>> NIT Silchar >>> >> >> >> -- >> With regards >> Anupriya Nyayban >> Ph.D. Scholar >> Department of Physics >> NIT Silchar >> > > > -- > With regards > Anupriya Nyayban > Ph.D. Scholar > Department of Physics > NIT Silchar > -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar rbpbsni_10.struct Description: Binary data ___ 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
