[Pw_forum] 'mesh' in LD1.x

[Stefano de Gironcoli]

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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