[Pw_forum] Problem with PDOS (format/variable-type mismatch)

[Lorenzo Paulatto]

Did you recompile the code after the change?

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 11 Nov 2017 8:24 a.m., "B S Bhushan" <ecebhushan at gmail.com> wrote:

> Dear Dr. Paolo,
>
> I have made the below change in the last occurrence of nlmchi at line 2185
> as you suggested...
>
> WRITE(iunproj,'(2i5,1x,a4,1x,a2,1x,3i5)') &
>                   nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
>                   nlmchi(nwfc)%els, nlmchi(nwfc)%n, nlmchi(nwfc)%l,
> *nlmchi(nwfc)%m*
>
> However, Still I am getting the same error.
>
> Can u please suggest.
>
> sincerely,
> B S Bhushan
>
> On Fri, Nov 10, 2017 at 7:52 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> It was fixed some time ago. In the WRITE at line 2185 of projwfc.f90,
>> replace the last occurrence of "nlmchi" with "nlmchi%m"
>>
>> Paolo
>>
>> On Fri, Nov 10, 2017 at 12:54 PM, B S Bhushan <ecebhushan at gmail.com>
>> wrote:
>>
>>> Dear Experts,
>>>
>>> I was calculating DOS and PDOS of a doped graphene system.
>>> There was no problem calculating DOS using dos.x.
>>> However, I received an error while calculating PDOS using projwfc.x
>>> "format/variable-type mismatch".
>>> the error is as below,
>>>
>>> --------------------------------------------------------------------
>>>      Program PROJWFC v.6.1 (svn rev. 13369) starts on 10Nov2017 at 14:
>>> 5:25
>>>
>>>      This program is part of the open-source Quantum ESPRESSO suite
>>>      for quantum simulation of materials; please cite
>>>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>>           URL http://www.quantum-espresso.org",
>>>      in publications or presentations arising from this work. More
>>> details at
>>>      http://www.quantum-espresso.org/quote
>>>
>>>      Parallel version (MPI), running on    48 processors
>>>      R & G space division:  proc/nbgrp/npool/nimage =      48
>>>
>>>      Reading data from directory:
>>>      ./graphitic.save
>>>
>>>    Info: using nr1, nr2, nr3 values from input
>>>
>>>    Info: using nr1, nr2, nr3 values from input
>>>
>>>      IMPORTANT: XC functional enforced from input :
>>>      Exchange-correlation      = PBE ( 1  4  3  4 0 0)
>>>      Any further DFT definition will be discarded
>>>      Please, verify this is what you really want
>>>
>>>                file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
>>>                file N.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
>>>
>>>      Parallelization info
>>>      --------------------
>>>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>>>      Min         232      93     25                16156     4088     585
>>>      Max         233      95     26                16161     4091     590
>>>      Sum       11155    4483   1237               775611   196271   28211
>>>
>>>
>>>      negative rho (up, down):  9.688E-05 0.000E+00
>>>
>>>      Gaussian broadening (read from file): ngauss,degauss=  -1
>>> 0.005000
>>>
>>>
>>>      Calling pprojwave ....
>>>
>>>   Problem Sizes
>>>   natomwfc =          200
>>>   nbnd     =          121
>>>   nkstot   =          365
>>>   npwx     =          526
>>>   nkb      =          400
>>>
>>> forrtl: severe (61): format/variable-type mismatch, unit 33, file
>>> /home/external/iiitm/santhib/graphitic/PDOS_proj.projwfc_up
>>> Image              PC                Routine            Line
>>> Source
>>> projwfc.x          0000000000A875FE  Unknown               Unknown
>>> Unknown
>>> projwfc.x          0000000000A86096  Unknown               Unknown
>>> Unknown
>>> projwfc.x          0000000000A3AEB2  Unknown               Unknown
>>> Unknown
>>> projwfc.x          00000000009D760B  Unknown               Unknown
>>> Unknown
>>> projwfc.x          00000000009D6B72  Unknown               Unknown
>>> Unknown
>>> projwfc.x          0000000000A27B81  Unknown               Unknown
>>> Unknown
>>> projwfc.x          000000000041BCD7  pprojwave_               2185
>>> projwfc.f90
>>> projwfc.x          000000000040695B  MAIN__                    224
>>> projwfc.f90
>>> projwfc.x          000000000040626C  Unknown               Unknown
>>> Unknown
>>> libc.so.6          0000003FF541ECDD  Unknown               Unknown
>>> Unknown
>>> projwfc.x          0000000000406169  Unknown               Unknown
>>> Unknown
>>> ------------------------------------------------------------
>>> ------------------------------------------------------------
>>> ----------------------------------------------
>>>
>>> Please suggest, what should I do to avoid this problem.
>>>
>>> I will be very thankful for your precious time and knowledge.
>>>
>>> Sincerely,
>>> B S Bhushan
>>> Ph.D Scholar,
>>> ABV-IIITM Gwalior, India.
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>> <+39%200432%20558222>
>>
>>
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>
>
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