This is not straightforward. The leakage is a bit large, and you can avoid it by either increasing the RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or using a numerical value, e.g. 0.999). The second uses dstart to put the tails from the core into the interstitial. All three are more advanced methods, as are HDLOs.
I expect the difference in total energy is much smaller than the intrinsic errors of the functional. Since, if I remember correctly, you are comparing different iodides I would ignore it for the moment. There are other things such as spin-orbit coupling (Pb & I are heavy) that could be important. N.B.: for comparisons ensure that the Pb atoms all your calculations have the same RMT. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Thu, Jan 16, 2020, 07:47 Subhasis Panda <onnyorup....@gmail.com> wrote: > After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31), > it shows warning in total energy. Then I searched case.scf file and found > ":NEC01: NUCLEAR AND ELECTRONIC CHARGE 188.00000 187.98488 > :WAR : NEC01: average large charge leakage: 5.038470138648184E-003 > e/atom". > If I increase RMT values of Pb/I, the foolwing message is shown after the > initialization step > "atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS > atom 1 has a large sphere and is a heavy element, consider setting HDLOs > and/or larger LVNS". > There is no warning in total energy for the last and upto 6th last > iterations. May I ignor this warning and continue the calculation? > > Kindly guide me. > > > On Tue, 14 Jan 2020, 15:57 Subhasis Panda, <onnyorup....@gmail.com> wrote: > >> Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now >> working fine. >> >> On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks <laurence.ma...@gmail.com> >> wrote: >> >>> You positions are wrong -- just look at them! You have PbI6 with >>> overlapping atoms because you have 0.33330000 for instance, and need >>> 0.33333333. >>> >>> _____ >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> www.numis.northwestern.edu >>> >>> On Mon, Jan 13, 2020, 23:10 Subhasis Panda <onnyorup....@gmail.com> >>> wrote: >>> >>>> Dear wien2k users, >>>> I'm trying to calculate the formation energy for RbPbI3. For that, I'm >>>> trying to estimate the energy of PbI2 and RbI. I've already calculated the >>>> energy for RbPbI3. >>>> >>>> During the run_lapw step, the following error is encountered. Looking >>>> forward to your kind help. >>>> >>>> "hup: Command not found. >>>> >>>> LAPW0 END >>>> SELECT - Error >>>> grep: lapw2*.error: No such file or directory >>>> >>>> > stop error" >>>> >>>> I have searched the mailing list for a solution and also tried to run the >>>> same by changing RMT values. Still the error persists. I'm not performing >>>> any parallel calculations. >>>> >>>> Following is the struct file. >>>> >>>> >>>> pbi2-3 >>>> H LATTICE,NONEQUIV.ATOMS: 2 164_P-3m1 >>>> MODE OF CALC=RELA unit=ang >>>> 8.613375 8.613375 13.201632 90.000000 90.000000120.000000 >>>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 >>>> MULT= 1 ISPLIT= 4 >>>> Pb NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 82.000 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM -2: X=0.33330000 Y=0.66670000 Z=0.26750000 >>>> MULT= 6 ISPLIT= 8 >>>> -2: X=0.66670000 Y=0.33330000 Z=0.73250000 >>>> -2: X=0.33330000 Y=0.66660000 Z=0.26750000 >>>> -2: X=0.66670000 Y=0.33340000 Z=0.73250000 >>>> -2: X=0.33340000 Y=0.66670000 Z=0.26750000 >>>> -2: X=0.66660000 Y=0.33330000 Z=0.73250000 >>>> I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.000 >>>> LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 >>>> 0.0000000-0.8660254 0.5000000 >>>> 1.0000000 0.0000000 0.0000000 >>>> 12 NUMBER OF SYMMETRY OPERATIONS >>>> -1 0 0 0.00000000 >>>> -1 1 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 1 >>>> -1 1 0 0.00000000 >>>> -1 0 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 2 >>>> -1 0 0 0.00000000 >>>> 0-1 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 3 >>>> -1 1 0 0.00000000 >>>> 0 1 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 4 >>>> 0-1 0 0.00000000 >>>> -1 0 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 5 >>>> 0 1 0 0.00000000 >>>> -1 1 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 6 >>>> 0-1 0 0.00000000 >>>> 1-1 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 7 >>>> 0 1 0 0.00000000 >>>> 1 0 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 8 >>>> 1-1 0 0.00000000 >>>> 0-1 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 9 >>>> 1 0 0 0.00000000 >>>> 0 1 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 10 >>>> 1-1 0 0.00000000 >>>> 1 0 0 0.00000000 >>>> 0 0-1 0.00000000 >>>> 11 >>>> 1 0 0 0.00000000 >>>> 1-1 0 0.00000000 >>>> 0 0 1 0.00000000 >>>> 12 >>>> >>>> >>>> -- >>>> >>>> >>>> >>>> Best regards, >>>> ------------------------------------------------------------ >>>> Subhasis Panda >>>> Assistant Professor >>>> Department of Physics >>>> National Institute of Technology Silchar >>>> Assam, India - 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