Error in 2_example (PWSCF)

[Artur D]

Dear all,

I try to run a 2_example where the PWSCF code was used for geometry optimization and energy calculations. 

I use Calypso version 7.0 and Quantum-Espresso version 7.0.

I running calculations via the following command: ./calypso.x > caly.log &

Unfortunately, during the calculations, I received the following error:

File "/home/apd/CALYPSO_v7/Test2/2_example/./pwscf.py", line 27
numatom+=map(formu_natom,numatom_sub.strip().split()[i])
TabError: inconsistent use of tabs and spaces in indentation
forrtl: severe (24): end-of-file during read, unit 1211, file /home/apd/CALYPSO_v7/Test2/2_example/pwscf.tmp
Image              PC                Routine            Line        Source            
calypso.x          000000000069F4DB  Unknown               Unknown  Unknown
calypso.x          00000000006D544F  Unknown               Unknown  Unknown
calypso.x          0000000000598341  Unknown               Unknown  Unknown
calypso.x          0000000000569BBD  Unknown               Unknown  Unknown
calypso.x          000000000056830F  Unknown               Unknown  Unknown
calypso.x          0000000000633811  Unknown               Unknown  Unknown
calypso.x          00000000004060E2  Unknown               Unknown  Unknown
libc.so.6          00007FDFE0E29D90  Unknown               Unknown  Unknown
libc.so.6          00007FDFE0E29E40  __libc_start_main     Unknown  Unknown
calypso.x          0000000000405FE9  Unknown               Unknown  Unknown

In the attachment, I sent my input files.

Please help me resolve this problem.

Best Regards

Artur

[Artur D]

I found that in pwscf.py file is an error. Before the line "numatom+=map(formu_natom,numatom_sub.strip().split()[i])" should be one more tab.

Could any developer correct this and update it on ownCloud (version python 2.x and 3.x)?

Thank you in advance.

Artur

[Pengyue gao]

Thanks. I will correct it as soon as possible.

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[Виктор Александрович Алексеев]

I have same issue, but if I use older python version 2.7 pwscf.py works. Although I wasn't able to get results and I don't know whether using python 2.7 affect calypso.x overall.

понедельник, 5 июня 2023 г. в 07:48:12 UTC+7, 296389682:

[Pengyue gao]

Yes. Python 2.7 or 3 will affect calypso getting the enthalpy and structures after local optimization , leading to no stable structures in the "results" file.    

[Manish Bisht]

Hello Calypso Users.

I was wondering if anyone found a workaround for this particular problem as I believe it is still not solved.

Regards,

MK Bisht