[Wien] Error in parallel LAPW2

[Anupriya Nyayban]

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 <mamaniphy at gmail.com> 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 <mamaniphy at gmail.com>
> 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 <mamaniphy at gmail.com>
>> 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
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