[QE-users] Error - Projwfc

[Oleksandr Motornyi]

Dear Paolo,

I have never tried it, but as far as I know if you set disk_io ='none' 
for pw.x there will be no data written on the disk, i.e. density or 
wavefunctions, and you definitely need them to perform a projwfc 
calculation. So simply comment the disk_io line or change the parameter 
value to 'low', 'medium' or 'high'. The description of this input 
variable can be found in pw.x input description.

Best regards,

Oleksandr Motornyi
PhD

Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)

On 02/27/2019 04:56 PM, Paolo Costa 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)
>
>
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