[Wien] Error during scf calculation of PbI2
Subhasis Panda
onnyorup.iit at gmail.com
Thu Jan 16 14:45:02 CET 2020
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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