[Pw_forum] Fwd: Error in executing projwfc.x

[Giuseppe Mattioli]

Please, read carefully the manual befor asking twice...

    Variable:       lsym

    Type:           LOGICAL <------
    Default:        .true.
    Description:    if true the projections are symmetrized

    Variable:       kresolveddos

    Type:           LOGICAL <------
    Default:        .false.
    Description:    if .true. the k-resolved DOS is computed: not summed over
                    all k-points but written as a function of the  
k-point index.
                    In this case all k-point weights are set to unity

    Variable:       tdosinboxes

    Type:           LOGICAL <------
    Default:        .false.
    Description:    if .true. compute the local DOS integrated in volumes
                    volumes are defined as boxes with edges parallel
                    to the unit cell, containing the points of the
                    (charge density) FFT grid included within
                    irmin and irmax, in the three dimensions:
                    from irmin(j,n) to irmax(j,n) for j=1,2,3
                    (n=1,n_proj_boxes)


HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Manu Hegde <mhegde at uwaterloo.ca>:

> Dear Paolo,
> Do you mean, I have to use character?. It is still showing the error and
> frustrating. Name list looks OK. I could not find any error! Here is my
> input and output file..
>
>  &PROJWFC
>                       prefix = 'gandband' ,
>                       outdir = '/home/owner/' ,
>                      filpdos = 'galiumlpdos' ,
>                      filproj = 'oxygenlproj' ,
>                       ngauss = 0 ,
>                      degauss = 0.01 ,
>                       DeltaE = 0.01 ,
>                         lsym = 0 ,
>                 kresolveddos = 0 ,
>                         Emin = -20 ,
>                         Emax = 20 ,
>                  tdosinboxes = 0 ,
>  /
>
>
>
>      Program PROJWFC v.5.0.2 (svn rev. 9392) starts on 21Dec2013 at
> 11:11:39
>
>      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.php
>
>      Serial version
> *** namelist &inputpp no longer valid: please use &projwfc instead
>
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine do_projwfc (5010):
>      reading projwfc namelist
>   
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>
> On Sat, Dec 21, 2013 at 1:30 AM, Paolo Giannozzi
> <paolo.giannozzi at uniud.it>wrote:
>
>> On Fri, 2013-12-20 at 22:21 -0500, Manu Hegde wrote:
>>
>>
>> >                         lsym = 1
>>
>> wrong: lsym=.true.
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>


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    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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