[QE-users] Error - Projwfc

[Giuseppe Mattioli]

Dear Paolo
In recent versions (after 5.0, but I may be wrong) the projwfc.x input  
list should be called &PROJWFC, rather than &PP.
HTH
Giuseppe

Paolo Costa <paolo.costa85 at gmail.com> ha scritto:

> Dear QE users,
>
> I want to calculate Lodwin partial charges. I understood that I have to
> run projwfc to extract the Lodwin charges. However I got this error:
>
> from davcio : error #        10
>      error while reading from file
>
> By reading previous posts, this error occurs when the number of processors
> used are different from Pw and projwft calculations. However, I used the
> same number of cores.
> Any help is highly appreciated.
> Thanks.
> Here the input file of pw and projwfc:
>
> &CONTROL
>      calculation   = "relax"
> prefix ='Reactant_ALONE'
>     forc_conv_thr =  1.0e-03
>     max_seconds   =  1.34369e+14
>     nstep         = 400
>     pseudo_dir    = "/global/home/pcosta/pseudo"
> verbosity     ='high'
> disk_io ='none'
>     tprnfor       = .TRUE.
>     tstress       = .TRUE.
> /
>
> &SYSTEM
>     a     =  3.50000e+01
>     degauss                   =  0.10
>     ecutrho                   =  1.33000e+02
>     ecutwfc                   =  3.2000e+01
>     lda_plus_u                = .FALSE.
>     ibrav                     = 1
>     nat                       = 31
>     nspin                     = 1
>     ntyp                      = 6
>     occupations               = "smearing"
>     smearing                  = "gaussian"
>     starting_magnetization(1) =  2.00000e-01
> /
>
> &ELECTRONS
>     conv_thr         =  1.00000e-06
>     diagonalization  = "david"
>     mixing_beta      = 0.2
>     electron_maxstep = 450
>     startingpot      = "atomic"
>     startingwfc      = "atomic+random"
> /
>
> &IONS
>     ion_dynamics = "bfgs"
> trust_radius_min=1e-5
> /
>
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> B     10.81100   B.pz-n-kjpaw_psl.0.1.UPF
> N     14.00674   N.pz-n-kjpaw_psl.0.1.UPF
> C     12.01070   C.pz-n-kjpaw_psl.0.1.UPF
> H     1.00794    H.pz-kjpaw_psl.0.1.UPF
> F     18.99840   F.pz-n-kjpaw_psl.0.1.UPF
> Br    79.90400   Br.pz-n-kjpaw_psl.0.2.UPF
>
> ATOMIC_POSITIONS {angstrom}
> B       17.439513804  25.625322834  20.973045091
> N       16.882879284  26.046299295  19.588650891
> C       17.611417570  26.577761866  18.547638252
> C       18.981473543  26.847480834  18.679994501
> C       19.627787526  26.552801209  19.889428726
> N       18.946313574  25.987021043  20.943865411
> C       19.725048002  27.421306063  17.572506985
> C       20.966884035  26.898825182  17.199885814
> C       19.215753256  28.507049461  16.854272118
> C       21.672475010  27.442583578  16.143363528
> H       21.355632883  26.025431956  17.736034285
> C       19.928670364  29.053299943  15.803815775
> H       18.258129871  28.943219988  17.161656267
> C       21.158317994  28.523222279  15.442553524
> H       22.636034674  27.008532757  15.854570202
> H       19.522552264  29.915432507  15.263514196
> H       21.720598110  28.955759334  14.608217851
> C       16.755699795  26.709363581  17.431198041
> C       15.626387791  25.867384471  19.148113264
> C       20.961586499  26.780304609  20.296707620
> C       19.816776014  25.851045266  21.957660446
> F       16.805285541  26.335760829  21.963860569
> F       17.299909483  24.267118687  21.135505695
> C       15.503982739  26.269192895  17.814655089
> C       21.080018363  26.329060350  21.596854814
> H       21.734290190  27.249658971  19.687403597
> H       21.957537020  26.337873981  22.242787824
> H       17.056054376  27.071432630  16.447685129
> H       14.590507636  26.219539022  17.222738922
> Br      19.337204180  25.130245441  23.585145081
> Br      14.294364702  25.162791887  20.209885331
>
> &INPUTPP
> prefix="Reactant_ALONE"
> outdir="/global/home/pcosta/PdNP"
> ngauss=0
> degauss=0.0
> Emin=-1000
> Emax=0
> DeltaE=0.005
> filpdos="Reactant_alone-proj"
> /
>
> --
> Paolo Costa, Ph.D.
> Postdoctoral Researcher
> Department of Chemistry and Biomolecular Sciences
> University of Ottawa
> 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
> Room number: DRO 326 (D'Iorio Hall)



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>