[Pw_forum] Converting pseudopotentials from CPMD

[Merlin Meheut]

Dear pwscf users,

I am trying to obtain consistent pseudopotentials to use in both CPMD 
and pwscf, precisely for O,H, Si and Li atoms.
I therefore took pseudopotentials from CPMD and tried the cpmd2upf.x 
converter.

I am however not sure of what I should do. In particular, I am not sure 
of the local reference state used in these pseudos.
Does this have an influence on the conversion, or is that just an 
information written somewhere in comment in the UPF pseudopotential?
  More generally, I am not sure of the recipes used to generate these 
pseudos, and in which
extent they should be considered in the conversion. THe only information 
I have is inside the preamble of the pseudopotential files
(Pseudopotential report), which is reproduced below:

For example, for the Li atom, I attached the cpmd pseudopotential and 
here are the instructions I gave for conversion:

$ ./cpmd2upf.x
Input file > Li_MT_BLYP_NLCC.psp
amesh set to:  1.002086
     ============================================================
     |    Pseudopotential Report     Thu Aug 22 12:57:11 1996   |
     ------------------------------------------------------------
     |  s channel:                                              |
     |  Atomic Symbol                   :   LI                  |
     |  Atomic Number                   :   3                   |
     |  Number of core states           :   1                   |
     |  Number of valence states        :   1                   |
     |  Exchange-Correlation Functional :                       |
     |     Slater exchange :   .6667                            |
     |     LDA correlation : Lee-Yang-Parr                      |
     |     Exchange GC     : Becke (1988)                       |
     |     Correlation GC  : Lee-Yang-Parr                      |
     |  Electron Configuration :   N   L  Occupation            |
     |                             1   S    2.0000              |
     |                             2   S    1.0000              |
     |  Full Potential Total Energy    -7.571372                |
     |  Trouiller-Martins normconserving PP                     |
     |     n    l        rc       energy                        |
     |     2    S    2.2000      -.11501                        |
     |     2    P    2.2000      -.11501                        |
     |  Nonlinear core correction                               |
     |  Core charge cutoff radius :   1.80000                   |
     |  Number of Mesh Points :   575                           |
     |  Pseudoatom Total Energy    -.205704                     |
     ============================================================
     |  P-channel taken from:                                   |
     |     2    S    2.2000      -.21051                        |
     |     2    P    2.2000      -.13639                        |
     |     3    D    1.7031      -.13639                        |
     |  Nonlinear core correction                               |
     |  Core charge cutoff radius :   1.80000                   |
     |  Number of Mesh Points :   575                           |
     |  Pseudoatom Total Energy    -.106791                     |
     ============================================================
lmax to use. (max. 1) > 1
l local (max. 1) > 0
Wavefunction # 1: label, occupancy > 2S, 1.0
Wavefunction # 2: label, occupancy > 2P, 0.0
Pseudopotential successfully converted
Output PP file in UPF format :  Li_MT_BLYP_NLCC.psp.UPF
*** PLEASE TEST BEFORE USING!!! ***
review the content of the PP_INFO fields


As you can see in the comment of the cpmd potential, the pseudopotential 
contains potentials (and wavefunctions) for 2S and 2P,
with the energy of 2P fixed at the same value that 2S.
I am not sure of what recipe it corresponds to: is that some sort of 
Hamann's approach?
Of course, I could test these converted pseudopotentials, but I would 
like to be aware of potential problems before.

I would be very thankfull for any help,

Best regards,

Merlin Méheut

-- 
Merlin Méheut
adresse labo:
Géosciences Environnement Toulouse
OMP   - Université Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 21
adresse personelle:
3 rue du Puits Vert
31000 Toulouse
port: (+33) 6 34 67 57 02
pseudo skype: quantification

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