mirror of https://gitlab.com/QEF/q-e.git
84 lines
3.7 KiB
Plaintext
84 lines
3.7 KiB
Plaintext
These examples cover most programs and features of the HP package.
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See comments in file "environment_variables" in the top QE directory
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for instructions on how to run these examples.
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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 (or Hubbard_V \=0), and
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then all other atoms. 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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example10:
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This example shows how to calculate the on-site U and inter-site V
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Hubbard parameters in LiCoO2 (non-magnetic insulator) starting from
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the GGA ground state. This example uses ultrasoft pseudopotentials
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and the GGA-PBEsol functional.
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