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giannozz 2005-10-27 08:23:01 +00:00
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atomic_doc/pseudo-test/AAREADME
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This directory contains few examples of pseudo-potentials tests.
The outputs are in the directory reference.
Any pseudo-potential format readable by ld1 can be converted to the UPF
format by the ld1 program.
This directory contains a few examples of pseudo-potentials tests.
The outputs are in the directory "reference/". Input data:
s.in Test a NC pseudo-potential (old format)
ni.in Test a US pseudo-potential pseudotype=3 (old format)
@ -10,10 +8,7 @@ al.in Test a NC pseudo-potential pseudotype=1 (old format)
ga.in Test a NC relativistic pseudo-potential pseudotype=1
as.in Test a NC relativistic pseudo-potential (UPF format)
The script test.job runs ld1.x on these examples and compares the
outputs and the pseudo-potentials with those contained in reference.
The differences between these files is written into the difference file.
The script test.job runs ld1.x on these examples, writes the outputs
into directory "results/", compares them with reference outputs and
writes the differences between these files into file "difference".
NB: The PWscf program can read UPF pseudo-potentials, non relativistic,
and scalar relativistic. Spin-orbit splitted pseudo-potentials are
supported by the non-collinear version of pw.x in the PWNC directory.