[Wien] Error during scf calculation of PbI2
Subhasis Panda
onnyorup.iit at gmail.com
Fri Jan 17 05:21:22 CET 2020
Dear Prof. Marks,
Actually we are trying to estimate the formation energy of RbPbI3 in the
orthorhombic phase and wanted to check its chemical stability.
As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and
PbI2 respectively so that we could conclude whether the process is
endo/exothermic in nature.
On Thu, Jan 16, 2020 at 8:10 PM Laurence Marks <laurence.marks at gmail.com>
wrote:
> 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.iit at 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.iit at 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.marks at 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.iit at 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 - 788010.
>>>>>
>>>>> -------------------------------------------------------------
>>>>> _______________________________________________
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>>>>
>>>
>>>
>>> --
>>>
>>>
>>>
>>> Best regards,
>>> ------------------------------------------------------------
>>> Subhasis Panda
>>> Assistant Professor
>>> Department of Physics
>>> National Institute of Technology Silchar
>>> Assam, India - 788010.
>>>
>>> -------------------------------------------------------------
>>>
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--
Best regards,
------------------------------------------------------------
Subhasis Panda
Assistant Professor
Department of Physics
National Institute of Technology Silchar
Assam, India - 788010.
-------------------------------------------------------------
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