Re: [Wien] Query regarding the k path selection for a supercell
Dear experts and users, I have done the band structure calculation for the case 2) ABxD(1-x)X3 having space group of 2-P-1 along Gamma to X, and Y-Gamma-Z directions without the spin polarization. Firstly, I have performed all the steps except "x irrep -p" and have found the following two band structures. The band structure gives almost straight energy levels which suggests almost no variations of the orbital energy levels along different k points, and it makes me worried. Secondly, I have done all the steps including "x irrep -p". But "x spaghetti -p" does not show any plot (even not in case.spaghetti_ps) rather gives "here 1 Ci". The mailing lists suggests this could be due to the fact that case.irrep (up/dn) is not fitting into case.output1. But my case is without spin polarization and there is no case.irrep (up/dn) files. I am eagerly waiting for your valuable suggestions!! Thank you!! https://drive.google.com/file/d/1lmvw5gHCu1toPvpE5jZC4lDNoCsANUaj/view?usp=sharing https://drive.google.com/file/d/138U3dxXZaIKrkuB4xXvWQj5MmtT0ME6_/view?usp=sharing -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Item shared with you: "AB0.75C0.25X3_YGZ.png"
I've shared an item with you: AB0.75C0.25X3_YGZ.png https://drive.google.com/file/d/138U3dxXZaIKrkuB4xXvWQj5MmtT0ME6_/view?usp=sharing=CJmtv74M=6197b459 It's not an attachment -- it's stored online. To open this item, just click the link above. ___ 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] Item shared with you: "AB0.75C0X3_GX.png"
I've shared an item with you: AB0.75C0X3_GX.png https://drive.google.com/file/d/1lmvw5gHCu1toPvpE5jZC4lDNoCsANUaj/view?usp=sharing=CPu6nb4J=6197b434 It's not an attachment -- it's stored online. To open this item, just click the link above. ___ 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] Query regarding the k path selection for a supercell
Dear users and experts, I have done all the optimizations for 2*2*2 supercells in the case of 1) ABxC(1-x)X3 and 2) ABxD(1-x)X3. The sgroup program suggests the space group to be 2-P-1 for both the cases. The lattice parameters and angles for the case 1) and 2) are (a, b, c different; α = 119.701 ◦ , β = 103.309 ◦ , γ = 90.0 ◦) and (a, b, c different; α=119.701◦, β=103.309◦, γ=90.0◦), respectively. I have observed while selecting the k path using xcrysden that the BZ of case 1) and 2) looks like the BZ of primitive orthorhombic one and the BZ of the triclinic one, respectively. Therefore, the BZ as seen using xcrysden is not consistent with the BZ offered by the space group (2-P-1) for the case 1). Is it okay to continue with the BZ found using xcrysden? Thank you!!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Doubts regarding the volume optimization of a triclinic cell
Dear Prof. Gavin and Prof. Marks, Thank you for clearing it to me. I have used the wrong formula ( http://webmineral.com/help/CellDimensions.shtml#.YXTy5SbhUlI) for the volume of a triclinic cell and this made me confused. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Doubts regarding the volume optimization of a triclinic cell
Dear Prof. Blaha and Dr. Bhamu, Thank you Prof. Blaha for the valuable suggestion and I have followed all the steps as you have mentioned for the optimization. But still I have doubt when I am going to calculate the optimized lattice parameters from the optimized volume. The initial volume calculated using the lattice parameters before the volume optimization (values I have mentioned earlier) is 20805.429 Bohr^3. The scf file (before the volume optimization) shows the lattice parameters (LATT) and volume (infact this volume is the volume before inducing the mixing into the 2*2*2 supercell) to be "a=18.508, b=39.835, c=40.199 Bohr; α=119.701◦, β=103.309◦, γ=90.0◦" and "24823.466 Bohr^3", respectively. I am confused about the initial volume which one I should consider and why is this dissimiarity? -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Doubts regarding the volume optimization of a triclinic cell
Dear users and experts, I have a triclinic structure (P1 space group) with lattice parameters a=18.508, b=39.835, c=40.199 Bohr; α = 119.701 ◦ , β = 103.309 ◦ , γ = 90.0 ◦. I have the following doubts 1) The volume obtained with these lattice parameters as well angles (with the formula for triclinic cell) is not the same as the volume (24823.466 Bohr^3) found in the scf file (VOL). 2) The mailing list suggests volume optimization by a) varying a, b, c while α, β, γ are constant; b) varying α, β, γ with fixed a, b, c. I have done volume optimization by varying volume with constant a:b:c. But I am not able to find the suitable switch for the case b) in the optimize.job script. Your valuable suggestion is highly appreciated!! Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Peter Blaha, Thank you for your kind response!! The system is orthorhombic in my case. May I follow the same procedure for this also ? -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear experts and users, I am working on a ABX3 type of structure. There are 8 independant B atoms in 2*2*2 supercell and I want to dope B with C to get AB0.75C0.25X3. I have replaced first 2 independant B atoms with C among all 28 possibilities. Is it neceessary to check all the possibilities and find out the optimized one? Kindly help me to solve it! Thank you in advance!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Warning in total energy
Dear experts and users, I have done the scf calculation (parallel) of a structure of 2_P-1 space group varying 6-8 RKmax from 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) with Wien2k19.1. I have seen that warning appears in the total energy for last few steps of scf file corresponding to each RKmax. Analysing the scf file, I have seen the following warning messages: "Warning: Error in reading files, restarted. Warn: P(J, JATOM) almost zero (-0.487E-03). Shifted energy by -0.01 down to 0.2949". I could see there is no other error. Prof. Laurence Marks once suggested this is due to a compiler bug. If this is the case, what should I do (May I proceed with the calculations)? Any suggestion is highly appreciated. Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Tran, I have found the discrepancy in bandstructure plot (batchband.png) when it is plotted in batch mode. There is a sharp peak along X to S, which seems to overlap with the previous levels. But I could see there is no overlap (which I expect) after analyzing and plotting (plotband.eps) the "case.spaghetti_ene" file. Both the files I have shared here via google drive link. I am confused why this has happened! Additionally. I am curious to know when should we use the unfolding of the bandstructure? https://drive.google.com/file/d/1oc2skbk1Vfa28OGaodlWtwXP_Z8F6HDc/view?usp=sharing https://drive.google.com/file/d/1IuOxHlNdrOaNXaVnoFz1RC1C5Z74U8Yv/view?usp=sharing -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear experts and users, I have run the bandstructure calculation with a total k of 100 for a 2*2*2 supercell with the following steps: 1) created case.klist_band (along ΓXSYΓZURTZ) 2) x lapw1 -band 3) x lapw2 -band -qtl 4) edited the case.insp with Fermi energy value 5) x spaghetti After plotting the bandstructure, I have found that there is a overlapping of different states and it looks very odd. Do I miss something or unfolding of the bandstructure could be a solution? Looking forward to hearing from you. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Gavin, Thank you for the information!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear experts and users, I have run the the volume optimization for the orthorhombic structure with the option '1) vary volume with constant a:b:c ratio', also edited the optimize.job by using 'dstart -p' and 'min -I -j "run_lapw -I -fc 1.0 -i 40 -p"'. I have observed that the lattice parameters (from the struct file) after the volume optimization do not match with the lattice parameters corresponding to any of the optimized volumes obtained from the equation of states. If the struct files are the updated one after the volume optimization, why are the values different? Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Marks, I have got a better view and thank you Prof. for the quick response!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Marks, Thank you for the suggestion!! It's a halide system. I have observed that BVS values of atoms in the optimized ABX3 and AB0.5C0.5X3 systems and found them to be almost the same. I just querulous about the range of the "reasonable tolerance" for BVS values. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear Prof. Tran., I have visualized both the "ABX3_super.struct" and "AB0.5C0.5X3.struct" file with Vesta but I could not find whether it is okay or not. But I find the lattice parameters for 2*2*2 ABX3 supercell and AB0.5C0.5X3 are (39.83, 18.50, 67.33), and (67.33, 19.91, 9.25) respectively. These much changes of lattice parameter make me think twice. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding supercell calculation
Dear experts and users, I am going to study a system of AB0.5C0.5X3. At first, the optimized struct file of orthorhombic ABX3 (space group =Pnma, inequivalent atom=5, total atoms=20) has been considered to make a 2*2*2 supercell using "supercell" (in single program). I have taken that super.struct file to a new folder and edited the struct file by replacing two inequivalent B atoms with two C atoms, then started the initialization-calculation after saving the struct file. During the initilization process, nn program gives an warning "mult not equal" and suggest a new struct file. I have chosen that and observed a warning "unit cell has been reduced" after the sgroup run and it suggests a new struct file with space group 11-P21/m (inequivalent atms=40, total atom=80). I couldn't find any error after accepting this struct file. I am new to supercell calculation and want to confirm whether the structure is okay or not before proceeding further. Kindly suggest me if I miss something!! Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Problem for the bandstructure with PBE+SOC
Thank you Prof. Blaha and Prof. Marks!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Problem for the bandstructure with PBE+SOC
Dear experts and users, I have attached the file for te bandstructure below. Any suggestion is highly appreciated!! On Sat, 5 Jun 2021 at 13:45, Anupriya Nyayban wrote: > Dear experts and users, > > I have attached the file for te bandstructure below. > > Any suggestion is highly appreciated!! > > On Sat, 5 Jun 2021 at 13:42, Anupriya Nyayban wrote: > >> Dear experts and users, >> >> I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE >> successfully from wien2k 19.1. I have followed steps below to calculate the >> bandstructure with PBE+SOC (in a seperate directory): >> 1) Initialization has been done in batch mode (with init_lapw) >> 2) run_lapw -p >> 3) save_lapw case_nrel >> 4) init_so_lapw (Non polarised, RLO is not added) >> 5) run_lapw -p -so >> 6) generated the file case.klist_band (from xcrysden and the direction is >> ΓXSYΓZURTZ). >> 7) x lapw1 -band -p >> 8) x lapw2 -band -qtl -p -so >> 9) Fermi energy is set in case.insp (from case.scf2) >> 10) x spaghetti -p -so >> The steps from 2 to 10 are done from terminal and all steps are run >> without error but the bandstructure looks weird. I am unable to find whats >> going wrong. >> >> >> >> >> >> -- >> 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 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] Problem for the bandstructure with PBE+SOC
Dear experts and users, I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory): 1) Initialization has been done in batch mode (with init_lapw) 2) run_lapw -p 3) save_lapw case_nrel 4) init_so_lapw (Non polarised, RLO is not added) 5) run_lapw -p -so 6) generated the file case.klist_band (from xcrysden and the direction is ΓXSYΓZURTZ). 7) x lapw1 -band -p 8) x lapw2 -band -qtl -p -so 9) Fermi energy is set in case.insp (from case.scf2) 10) x spaghetti -p -so The steps from 2 to 10 are done from terminal and all steps are run without error but the bandstructure looks weird. I am unable to find whats going wrong. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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
Dear Prof. Marks, Fecher and Gavin ,Thanks a lot for your valuable additional comments and help!! I have checked the dayfile and case.output2 file but am not able to find any clue about why the program has been stopped in my case. I have attached the dayfile below. Yes, you are correct. P-1 is obtained over some refinements on lower symmetry (P). I will surely consider this aspect and recalculate it. I have checked the scf files for -10, -5 , 0 and +5. Several warnings can be found (for e.g.): warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to 0.3583. warning: error in reading files restarted (after the convergence of the difference in charges is done, I am wondering why this warning is!). ENE: warning total energy (even this can be seen in the last few cycles for -10 and -5 wheras for +5 , error in reading files can be found without the total energy warning). Still, I am worried why the calculation has been stopped for my case only. On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban wrote: > Dear Prof. Marks, Fecher and Gavin > > ,Thanks a lot for your valuable additional comments and help!! > > I have checked the dayfile and case.output2 file but am not able to find > any clue about why the program has been stopped in my case. I have attached > these two files below. > > Yes, you are correct. P-1 is obtained over some refinements on lower > symmetry (P). I will surely consider this aspect and recalculate it. > > I have checked the scf files for -10, -5 , 0 and +5. Several warnings can > be found (for e.g.): > warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to > 0.3583. > warning: error in reading files restarted (after the convergence of the > difference in charges is done, I am wondering why this warning is!). > ENE: warning total energy (even this can be seen in the last few cycles > for -10 and -5 wheras for +5 , error in reading files can be found without > the total energy warning). > > Still, I am worried why the calculation has been stopped for my case only. > > > > On Fri, 26 Mar 2021 at 12:10, 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. >>>> >>>> >>>> >>>> >>>>
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
Re: [Wien] Error in parallel LAPW2
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 ___ 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
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 ___ 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 parallel LAPW2
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 ___ 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] Convergence of internal degrees of freedom in the strained configuration
Dear Sir, I am trying to find elastic coefficients for an orthorohmbic system using IRelast package. I have set the command run option via calling "O_set_elast_lapw" runcommand1: run_lapw -ec 0.0001 -in1new 2 runcommand2:run_lapw -ec 0.0001 -in1new 2 :min_lapw -j "run_lapw -I -fc 1.0 -i 60 -p" . Hopefully, it syas that I have done the geometrical optimization for the strained configuration. If so then why did I find the warning for c44 as "please restart anew from the final position" (after executing ORTHO.job). If I apply the strain as -2, -1, 1, 2, 3 (%) without the unstarined one (i.e. 0%), then is there any change in the values of final elastic coefficients after analysis? Thank you in advance. With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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] Confusion regarding the convergence of a supercell and the parallel calculation
Dear experts and users, I am trying to find the convergence for a 2*2*1 supercell of a doped orthorhombic ABX3 type structure (the system specification is provided below). The space group is Pnma for the pure structure and it changes to P-1 for the doped supercell. The supercell also consists of 80 atoms among which 40 are inhomogenes. The scf is calculated with "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1". Forces on some atoms are more than 5 mRy/a.u. (maximum 6.629 mRy/a.u.). Should we go for geometry minimization ? Whether the changed space group is correct or not. The scf is working fine for the RKmax=7 whereas lapw2 crashes (stating forrtl: severe (67): input statement requires too much data, unit 10) for Rkmax=8 and kmesh 4*9*5. Is it fine to proceed with RKmax=7? And also, the parallel calculation is running 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). OMP_NUM_THREADS=40 is set in the bashrc file. The last few lines of .machine reads as "1: localhost 1:localhost granularity:1 extrafine:1 #uncomment for specific OMP_parallelization (overwriting a global OMP_NUM_THREAD) #omp_global:4 #or use program-specific parallelization: #omp_lapw0:4 #omp_lapw1:4 #omp_lapw2:4 #omp_lapwso:4 #omp_dstart:4 #omp_sumpara:4 #omp_nlvdw:4" I am a little bit confused about how the parallel distribution is made and whether we are using the system maximally for the calculation or not. I am using parallel calculation for the first time. Looking forward to your valuable opinion. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ 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
