[Pw_forum] 'mesh' in LD1.x

[Xiaochuan Ge]

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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