[Wien] Error in 2nd iteration

[Lyudmila Dobysheva]

20.03.2021 20:49, Peter Blaha пишет:
> I checked the files you sent in the large emails.
...
> Did you run a normal GGA calculation first ??

GGA with 10kp in FBZ does not show any error for three iterations in my 
computer.

So, yes: give us the details with which we can repeat the error.

Best wishes
Lyudmila Dobysheva

> Am 20.03.2021 um 12:20 schrieb shamik chakrabarti:
>> I am running a simulation on a compound (str file attached) with 
>> B3LYP. It shows error (as given below) at the 2nd cycle of the iteration
>> 'SELECT' - no energy limits found for atom  10  L= 0
>>  'SELECT' - E-bottom   -1.47145   E-top -200.00000
>> I am attaching the struct file herewith this mail.
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Lyudmila Dobysheva
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