mirror of https://gitlab.com/QEF/q-e.git
123 lines
5.3 KiB
Plaintext
123 lines
5.3 KiB
Plaintext
These are instructions on how to run the examples for HP package.
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To run the examples, you should follow this procedure:
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1) Edit the "environment_variables" file from the main
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ESPRESSO directory, setting the following variables as needed:
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BIN_DIR = directory where ESPRESSO executables reside
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PSEUDO_DIR = directory where pseudopotential files reside
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TMP_DIR = directory to be used as temporary storage area
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2) If you want to test the parallel version of ESPRESSO, you will
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usually have to specify a driver program (such as "poe" or "mpirun")
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and the number of processors. This can be done by editing PARA_PREFIX
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and PARA_POSTFIX variables (in the "environment_variables" file).
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Parallel executables will be run by a command like this:
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$PARA_PREFIX hp.x $PARA_POSTFIX < file.in > file.out
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For example, if the command line is like this:
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mpirun -np 8 hp.x -npool 4 < file.in > file.out
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you should set PARA_PREFIX="mpirun -np 8", PARA_POSTFIX="-npool 4".
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See section "Running on parallel machines" of the user guide for details.
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Furthermore, if your machine does not support interactive use, you
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must run the commands specified below through the batch queueing
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system installed on that machine. Ask your system administrator
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for instructions.
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3) To run a single example, go to the corresponding directory (for
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instance, "example/example01") and execute:
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./run_example
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This will create a subdirectory "results", containing the input and
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output files generated by the calculation.
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4) In each example's directory, the "reference" subdirectory contains
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verified output files, that you can check your results against.
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The reference results were generated on a Linux PC with Intel compiler.
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On different architectures the precise numbers could be slightly
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different, in particular if different FFT dimensions are
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automatically selected. For this reason, a plain "diff" of your
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results against the reference data doesn't work, or at least, it
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requires human inspection of the results.
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-----------------------------------------------------------------------
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Note : In the PWscf input in the ATOMIC_POSITIONS card you must first
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specify atoms which have Hubbard_U \= 0, and then all other atoms
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which have Hubbard_U = 0. Otherwise the HP code will stop.
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LIST AND CONTENT OF THE EXAMPLES
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example01:
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This example shows how to calculate the Hubbard U parameter
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for Co 3d states in LiCoO2 (nonmagnetic insulator) starting
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from the GGA ground state. This example uses ultrasoft
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pseudopotentials and the GGA-PBEsol functional.
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example02:
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This example shows how to calculate the Hubbard U parameter
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for Ni 3d states in NiO (antiferromagnetic insulator) starting
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from the GGA-sigma ground state. This example uses ultrasoft
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pseudopotentials and the GGA-PBEsol functional. See also
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the README file inside of this example.
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example03:
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This example shows how to calculate the Hubbard U parameter
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for Cr 3d states in CrI3 (ferromagnetic insulator) starting
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from the GGA-sigma ground state. This example uses PAW
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pseudopotentials and the GGA-PBEsol functional. See also
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the README file inside of example02.
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example04:
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This example shows how to calculate the Hubbard U parameter
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for Ni 3d states in bulk Ni (ferromagnetic metal) starting
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from the GGA-sigma ground state. This example uses an ultrasoft
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pseudopotential and the GGA-PBEsol functional.
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example05:
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This example shows how to calculate the Hubbard U parameter
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for Co 3d states in LiCoO2 (nonmagnetic insulator) starting
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from the GGA+U ground state, where U has a finite value.
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This example uses ultrasoft pseudopotentials and
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the GGA-PBEsol functional.
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example06:
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This example shows how to calculate Hubbard U parameters
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for Ni 3d states and Mn 3d states in Ni2MnGa (ferromagnetic metal)
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starting from the GGA ground state, and by splitting the whole
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calculation on 4 parts:
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1) The PWscf self-consistent calculation;
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2) The linear-response calculation with a perturbation of Ni;
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3) The linear-response calculation with a perturbation of Mn;
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4) The final collection of the results (chi0 and chi1) and
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the postprocessing calculation of U.
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This example uses ultrasoft pseudopotentials and the GGA-PBEsol functional.
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example07:
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This example shows how to calculate Hubbard U parameters
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for Ni 3d states and Mn 3d states in Ni2MnGa (ferromagnetic metal)
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starting from the GGA ground state, and by splitting the whole
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calculation over perturbed atoms and q points using the keywords
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start_q and last_q. This example uses ultrasoft pseudopotentials
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and the GGA-PBEsol functional.
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example08:
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This example shows how to calculate the Hubbard U parameter
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for Ni 3d states in NiO2 (2D system, nonmagnetic insulator)
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starting from the GGA ground state and using a non-uniform q-mesh.
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This example uses ultrasoft pseudopotentials and the GGA-PBE functional.
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example09:
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This example shows how to calculate the Hubbard U parameter
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for Co 3d states in CoO2 (2D system, ferromagnetic metal) starting
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from the GGA ground state and using a non-uniform q-mesh.
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This example uses PAW pseudopotentials and the GGA-PBE functional.
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