quantum-espresso/HP/examples

These examples cover most programs and features of the HP package.
See comments in file "environment_variables" in the top QE directory
for instructions on how to run these examples.

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Note : In the PWscf input in the ATOMIC_POSITIONS card you must first
       specify atoms which have Hubbard_U \= 0 (or Hubbard_V \=0), and 
       then all other atoms. Otherwise the HP code will stop.


                   LIST AND CONTENT OF THE EXAMPLES

example01:
    This example shows how to calculate the Hubbard U parameter 
    for Co 3d states in LiCoO2 (nonmagnetic insulator) starting 
    from the GGA ground state. This example uses ultrasoft
    pseudopotentials and the GGA-PBEsol functional.

example02:
    This example shows how to calculate the Hubbard U parameter
    for Ni 3d states in NiO (antiferromagnetic insulator) starting 
    from the GGA-sigma ground state. This example uses ultrasoft
    pseudopotentials and the GGA-PBEsol functional. See also 
    the README file inside of this example. 

example03:
    This example shows how to calculate the Hubbard U parameter
    for Cr 3d states in CrI3 (ferromagnetic insulator) starting 
    from the GGA-sigma ground state.  This example uses PAW
    pseudopotentials and the GGA-PBEsol functional. See also 
    the README file inside of example02.

example04:
    This example shows how to calculate the Hubbard U parameter
    for Ni 3d states in bulk Ni (ferromagnetic metal) starting 
    from the GGA-sigma ground state. This example uses an ultrasoft
    pseudopotential and the GGA-PBEsol functional.

example05:
    This example shows how to calculate the Hubbard U parameter
    for Co 3d states in LiCoO2 (nonmagnetic insulator) starting 
    from the GGA+U ground state, where U has a finite value.
    This example uses ultrasoft pseudopotentials and 
    the GGA-PBEsol functional.

example06:
    This example shows how to calculate Hubbard U parameters
    for Ni 3d states and Mn 3d states in Ni2MnGa (ferromagnetic metal) 
    starting from the GGA ground state, and by splitting the whole 
    calculation on 4 parts: 
    1) The PWscf self-consistent calculation;
    2) The linear-response calculation with a perturbation of Ni;
    3) The linear-response calculation with a perturbation of Mn;
    4) The final collection of the results (chi0 and chi1) and 
       the postprocessing calculation of U.
    This example uses ultrasoft pseudopotentials and the GGA-PBEsol functional.

example07:
    This example shows how to calculate Hubbard U parameters
    for Ni 3d states and Mn 3d states in Ni2MnGa (ferromagnetic metal) 
    starting from the GGA ground state, and by splitting the whole
    calculation over perturbed atoms and q points using the keywords 
    start_q and last_q. This example uses ultrasoft pseudopotentials
    and the GGA-PBEsol functional.

example08:
    This example shows how to calculate the Hubbard U parameter
    for Ni 3d states in NiO2 (2D system, nonmagnetic insulator) 
    starting from the GGA ground state and using a non-uniform q-mesh. 
    This example uses ultrasoft pseudopotentials and the GGA-PBE functional.

example09:
    This example shows how to calculate the Hubbard U parameter
    for Co 3d states in CoO2 (2D system, ferromagnetic metal) starting
    from the GGA ground state and using a non-uniform q-mesh.
    This example uses PAW pseudopotentials and the GGA-PBE functional.

example10:
    This example shows how to calculate the on-site U and inter-site V 
    Hubbard parameters in LiCoO2 (non-magnetic insulator) starting from 
    the GGA ground state. This example uses ultrasoft pseudopotentials 
    and the GGA-PBEsol functional.