[QE-users] Error - Projwfc

Fri Mar 1 17:02:51 CET 2019

Dear Giuseppe and Paolo,

thanks for your reply and help.
I fixed the problem; I changed in the input file of pw calculation
from disk_io ='none' to disk_io = 'medium'. Then, after calculating scf, I
run Projwfc and it worked.

Thanks again.

Paolo

Il giorno ven 1 mar 2019 alle ore 10:17 Paolo Giannozzi <
p.giannozzi at gmail.com> ha scritto:

> This kind of errors has been reported many times, but seldom in a way that
> could be reproduced. In some old versions there could be some conditions
> leading to such error, but I am quite sure that this was fixed and cannot
> happen any longer in recent versions
>
> Paolo
>
> On Thu, Feb 28, 2019 at 5:32 PM Paolo Costa <paolo.costa85 at gmail.com>
> wrote:
>
>> 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)
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
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/20190301/6ac2c354/attachment.html>