mirror of https://gitlab.com/QEF/q-e.git
16 lines
750 B
Plaintext
16 lines
750 B
Plaintext
This directory contains a few examples of pseudo-potential generation.
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The outputs are in the directory "reference/". Input data:
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al.in Generates a NC pseudo-potential pseudotype=1
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as.in Generates a NC relativistic pseudo-potential pseudotype=2
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o.in Generates a US pseudo-potential RRKJ3 pseudotype=3
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pt.in Generates a US relativistic pseudo-potential pseudotype=3
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si_nc.in Generates a NC pseudo-potential tm pseudotype=1
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si_nc_paw.in Generates the reconstruction file for PAW
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The script test.job runs ld1.x on these examples, writes the outputs
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into directory "results/", compares them and the generated pseudo-potentials
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with reference data, writes the differences between these files into file
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"difference".
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