[QE-users] Error - Projwfc

[Paolo Costa]

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)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190228/142f6b7e/attachment.html>