[Wien] Error during scf calculation of PbI2
Laurence Marks
laurence.marks at gmail.com
Thu Jan 16 15:39:56 CET 2020
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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>>>> Wien mailing list
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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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