[Pw_forum] 'mesh' in LD1.x

[Xiaochuan Ge]

Yes I tried it, but I am wondering if it is necessary to tell the code
"Hey! Don't don't use the shifted grid!!" or the code will change the pp
into the form available for LD1.x. Because after I get the NewPseudo.UPF,
problem of mesh still exits when I use it.


> just run it interactively.
> It asks the name of the first and second pseudopotential and the
> fraction of mixing.
> stefano
>
> Xiaochuan Ge wrote:
>> Pro Stefano,
>> Thank you very much, I understand the problem now. But is there any
>> manual
>> or example to tell me how to make the input file of virtual.x. Say thank
>> you again!
>> Ge Xiaochuan
>>
>>
>>> Dear  Xiaochuan Ge,
>>>
>>>    the problem is that the ld1 code works with a logarithmic radial
>>> mesh
>>> defined as  r_i = exp (xmin + (i-1)*dx)/Z  where the first point in NOT
>>> the origin but some point closeby, while the pseudopotentials generated
>>> by  Vanderbilt's code use a logarotmic radial grid shifted in such a
>>> way
>>> that the first point is in the origin.
>>>   What you need to do in order to use ld1is to re-interpolate  the
>>> potential on the grid used by ld1.
>>>   The code virtual.x in upftools mixes different pseudopotentials and
>>> performs this re-interpolation. Maybe one can use it directly or can
>>> easily modify it in order to make the conversion you need.
>>>
>>> stefano
>>>
>>>
>>> Xiaochuan Ge wrote:
>>>
>>>> Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a
>>>> problem when I am using LD1.x to test the pseudo potential.
>>>> This is my input file:
>>>> ++++++++++++++++++++++++++++
>>>> &input
>>>>         title='Li',
>>>>         zed=3,
>>>>         rel=1,
>>>>         rlderiv=2.50,
>>>>         eminld=-4.0
>>>>         emaxld=4.0
>>>>         deld=0.02
>>>>         nld=3,
>>>>         iswitch=2,
>>>>         config='[He] 2s1 2p0',
>>>>         dft='PBE',
>>>> /
>>>> &test
>>>>  nconf=1,
>>>>  file_pseudo='Li.pbe-n-van.UPF',
>>>>  configts(1)='2s1 2p0',
>>>> /
>>>> ++++++++++++++++++++++++++++
>>>> But I got this in output:
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>      from read_pseudoup : error #         1
>>>>      mesh not supported
>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>
>>>> Actually I 'copy' the input file from the example:
>>>> +++++++++++++++++++++++++++++++++++++
>>>>  &input
>>>>    title='Rh',
>>>>    zed=45.,
>>>>    rel=1,
>>>>    rlderiv=2.50,
>>>>    eminld=-4.0,
>>>>    emaxld=4.0,
>>>>    deld=0.02,
>>>>    nld=3,
>>>>    iswitch=2,
>>>>    config='[Kr] 4d7 5s2 5p0'
>>>>    dft='PBE',
>>>>  /
>>>>  &test
>>>>    nconf=1,
>>>>    file_pseudo='RhUSPBEnlcc.RRKJ3.UPF',
>>>>    configts(1)= '4d7 5s2 5p0'
>>>>  /
>>>> ++++++++++++++++++++++++++++++++++++++
>>>> Which differs from my input only in the choice of atom. This example
>>>> can
>>>> be run successfully. I don't know why I got error with my input. Wish
>>>> someone can kindly help me, thank you in advance!
>>>>
>>>> Ge Xiaochuan
>>>>
>>>>
>>>>
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>>
>>
>>
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