[Pw_forum] Error optmizing doped graphene

[Giuseppe Mattioli]

Dear Bhushan and Lorenzo
Let us scratch our heads together a little more :-D
I'm running Bhushan input on my local machine (QE 6.1, openmpi, gfortran, mkl)
I reached BFGS step 5 and still no sign of diagonalization errors. I  
suppose I'm using the very same PPs and QE version...

      PseudoPot. # 1 for C  read from file:
      /home/ism/mattioli/PP_UPF/C.pbe-rrkjus.UPF
      MD5 check sum: 00fb224312de0c5b6853bd333518df6f
      Pseudo is Ultrasoft, Zval =  4.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of  627 points,  4 beta functions with:
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
      Q(r) pseudized with 0 coefficients


      PseudoPot. # 2 for N  read from file:
      /home/ism/mattioli/PP_UPF/N.pbe-rrkjus.UPF
      MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b
      Pseudo is Ultrasoft, Zval =  5.0
      Generated by new atomic code, or converted to UPF format
      Using radial grid of 1257 points,  4 beta functions with:
                 l(1) =   0
                 l(2) =   0
                 l(3) =   1
                 l(4) =   1
      Q(r) pseudized with 0 coefficients

######################################################

      Program PWSCF v.6.1 (svn rev. 13369) starts on 23Oct2017 at 13:50: 2

...


      number of scf cycles    =   5
      number of bfgs steps    =   4

      enthalpy old            =    -528.6908067965 Ry
      enthalpy new            =    -528.7029382183 Ry

      CASE: enthalpy_new < enthalpy_old

      new trust radius        =       0.0906730484 bohr
      new conv_thr            =       0.0000002743 Ry

      new unit-cell volume =   8730.96564 a.u.^3 (  1293.79561 Ang^3 )
      density =      0.69881 g/cm^3

CELL_PARAMETERS (alat= 23.25496969)
    0.993279146   0.007752513   0.000000000
   -0.489926960   0.856299091   0.000000000
    0.000000000   0.000000000   0.812611734

######################################################

Could it be some compiler error? (compilavacche for native Italian  
speakers...)

Bhushan can you run the calculation on a different machine to check  
whether the error is reproducible or not?

HTH
Giuseppe

Quoting Lorenzo/Eric Paulatto <ericpaulatto at gmail.com>:

> Dear B S,
>
> I've had a look at your input, I see that the C-N distance is  
> already quite small at the beginning, and become even smaller after  
> a couple of iteration; definitely smaller that the core radius of  
> the two pseudopotentials used, which is a typical cause of  
> diagonalisation problems.
>
> You should try using some harder pseudopotentials, I've attached two  
> hard pseudopotential fro mthe pslibrary of Andrea Dal Corso (do not  
> forget to cite), which should do the trick. Take care of converging  
> the cutoff. UPDATE: I'm not attaching the pseudos because they don't  
> pass in the list, I'm sending them privately in a minute
>
> Please let us know if this solves your problem!
>
> kind regards
>
>
> On 23/10/17 15:08, B S Bhushan wrote:
>> Dear Dr. Lorenzo,
>>
>> I think the error is occurring in the 4th optimization step.
>> I have attached the output file for your reference.
>>
>>
>> Awaiting your kind response.
>> B S Bhushan
>> Ph.D Scholar,
>> ABV-IIITM Gwalior, India.
>>
>>
>>
>> On Mon, Oct 23, 2017 at 4:44 PM, Lorenzo Paulatto  
>> <paulatz at gmail.com <mailto:paulatz at gmail.com>> wrote:
>>
>>    is it at the first structural relaxation step or later? I'm afraid
>>    that doing a vc-relax of a small supercell with a defect could
>>    cause an unphysical crunch
>>
>>
>>    On 21/10/17 18:52, B S Bhushan wrote:
>>>    Dear Expert,
>>>
>>>    I was getting the below error while trying to vc-relax a doped
>>>    graphene.
>>>    can you please suggest why is it occurring??
>>>
>>>
>>>         iteration #  9     ecut=    30.00 Ry     beta=0.70
>>>         Davidson diagonalization with overlap
>>>
>>>     
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>         Error in routine  cdiaghg (261):
>>>          problems computing cholesky
>>>     
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>         stopping ...
>>>    application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22
>>>    application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
>>>    application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
>>>    application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
>>>
>>>
>>>
>>>
>>>    Sincerely,
>>>
>>>    B S Bhushan,
>>>    Ph.D scholar,
>>>    ABV-IIITM Gwalior, India.
>>>
>>>
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>>
>>    --     Lorenzo Paulatto - Paris
>>
>>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>