[Pw_forum] Getting error in pp.x run

Arles V. Gil Rebaza arvifis at gmail.com
Mon Apr 25 13:56:57 CEST 2016


Dear Sourav,  please read the PP-QE manual...!!!!!!  Why??

    e1(1)= 16, e1(2)= 0,  e1(3)= 0,
    e2(1)= 0, e2(2)= 16, e2(3)= 0,
    x0(1)= 0, x0(2)= 0, x0(3)= 1.50,

x, e1 and e2 must be un "ALAT" units ..!!

*ELSEIF **iflag = 2* :

*the following variables are REQUIRED:*

e1(i), e2(i), i=1,3 REAL

3D vectors which determine the plotting plane
(must be orthogonal)


[Back to Top
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#__top__>
]
x0(i), i=1,3 REAL

3D vector, origin of the plane


[Back to Top
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#__top__>
]

!!! x0, e1, e2 are in alat units !!!




2016-04-25 8:24 GMT-03:00 Sourav Mondal <souravchembwn at gmail.com>:

> Dear all,
>
>   I am sorry to say that I have attached wrong input in my previous mail.
> Please check the files now. I have kept the same prefix name in all cases.
>
> 1. input for scf calculation
> 2.input for pp.x run
> 3. output of pp.x
>
>
> Thanks
> --------------------------------------------
> Sourav Mondal
> PhD Student
> JNCASR , Bangalore
> Pin- 560064
> India
>
> On Mon, Apr 25, 2016 at 4:18 PM, Arles V. Gil Rebaza <arvifis at gmail.com>
> wrote:
>
>> dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of
>> the SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual.
>>
>> Best
>>
>> Arles V. GIl Rebaza
>> IFLP - Argentina.
>>
>> 2016-04-25 6:59 GMT-03:00 Sourav Mondal <souravchembwn at gmail.com>:
>>
>>> Dear Sirs,
>>>
>>>   I want to generate STM images using Quantum espresso but I am facing
>>> difficulties in running pp.x. I have run a scf calculation to generate
>>> output files before running pp.x. scf calculation was terminated
>>> normally.But when I have tried to run the pp.x, I got the following type of
>>> error
>>>
>>>
>>>
>>>
>>>
>>>
>>> *%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     Error
>>> in routine chdens (1):     Not implemented, please read
>>> above %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> stopping .*..
>>>
>>> I have tried to run with different version of espresso but in every case
>>> I got the same error.
>>>
>>> I am attaching files with this mail  :
>>>
>>> 1. input for scf calculation
>>> 2.input for pp.x run
>>> 3. output of pp.x
>>>
>>> Input for scf has 545 atomic coordinates. This is an input for a slab
>>> calculation of two layer thickness.
>>>
>>> Please help me to sort out this problem.
>>>
>>> Thanks
>>> --------------------------------------------
>>> Sourav Mondal
>>> PhD Student
>>> JNCASR , Bangalore
>>> Pin- 560064
>>> India
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> ###--------->   Arles V.   <---------###
>>
>> _______________________________________________
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>>
>
>
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-- 
###--------->   Arles V.   <---------###
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