[Pw_forum] Failed in tests and examples

[ewan]

Dear all

 

I have compiled the QE code suite serially successfully, and the executables are generated. However, when I turn into the directory espresso-5.2.0/PW/tests, and run

 

$ ./check-pw.x.j

Checking atom-lsda...passed

Checking atom-occ1...passed

Checking atom-occ2...passed

Checking atom-pbe...passed

Checking atom-sigmapbe...passed

Checking atom...passed

Checking b3lyp-O...passed

Checking b3lyp-h2o...1

FAILED with error condition!

Input: b3lyp-h2o.in, Output: b3lyp-h2o.out, Reference: b3lyp-h2o.ref

Aborting

 

Or I turn to ../examples/example01

 

$ ./run_example

 

/espresso-5.2.0/PW/examples/example01 : starting

 

This example shows how to use pw.x to calculate the total energy and

the band structure of four simple systems: Si, Al, Cu, Ni.

 

  executables directory: /espresso-5.2.0/bin

  pseudo directory:      /espresso-5.2.0/pseudo

  temporary directory:   /espresso-5.2.0/tempdir

  checking that needed directories and files exist... done

 

  running pw.x as:   /espresso-5.2.0/bin/pw.x  -nk 1 -nd 1 -nb 1 -nt 1

 

  running the scf calculation for Si...1

Error condition encountered during test: exit status = 1

Aborting

 

The calculations seem OK only in example05 and EXX_example. I don’t know what’s the cause of the problem or how to fix it. The make.sys file generated automatically  is attached.

Any suggestion is appreciated, thank you in advance.

 

Regards

Fei Mao

USC, China







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