[Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update
Madhurya Chandel
madhurya.svnit at gmail.com
Sat Sep 9 08:36:10 CEST 2017
Respected Sir,
Thank you for your reply. Here I am mentioning the input file which I have
used for the calculation.
&CONTROL
title = CuF ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = '/home/f2013877/QE/Madhurya/' ,
wfcdir = '/home/f2013877/QE/Madhurya/' ,
pseudo_dir =
'/home/f2013877/QE/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/' ,
prefix = 'pwscf' ,
verbosity = 'low' ,
nstep = 500 ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 15.8170076626d0,
nat = 14,
ntyp = 3,
ecutwfc = 50 ,
ecutrho = 400 ,
nbnd = 100,
input_dft = pbe ,
occupations = 'smearing' ,
degauss = 0.005d0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.1,
starting_magnetization(2) = 0.5,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
electron_maxstep = 500,
scf_must_converge = .true. ,
conv_thr = 1.0D-6 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.07d0 ,
diagonalization = 'cg' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Cu 0.000000000 0.000000000 0.000000000
Cu 0.000000000 0.500000000 0.000000000
Cu 0.000000000 0.000000000 0.500000000
Cu 0.500000000 0.000000000 0.000000000
Fe 0.625000000 0.625000000 0.625000000
Fe 0.375000000 0.375000000 0.375000000
O 0.387000000 0.387000000 0.387000000
O 0.613000000 0.661000000 0.613000000
O 0.613000000 0.613000000 0.661000000
O 0.661000000 0.613000000 0.613000000
O 0.387000000 0.387000000 0.339000000
O 0.339000000 0.387000000 0.387000000
O 0.387000000 0.339000000 0.387000000
O 0.613000000 0.613000000 0.613000000
K_POINTS automatic
8 8 8 0 0 0
I have used CIF file no. 5910028 to get atomic position and other details
using virtual NanoLab.
If possible can you also help and guide me to clear some doubt?
With Regards
Madhurya
On Sat, Sep 9, 2017 at 11:30 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> Please provide an input that can be run
>
> Paolo
>
> On Fri, Sep 8, 2017 at 2:20 PM, Madhurya Chandel <madhurya.svnit at gmail.com
> > wrote:
>
>> Hello users/admin
>>
>> I have run the input file on quantum espresso and received an error.
>>
>> [f2013877 at kosambi Madhurya]$ pw.x < copperferrite.pw.in >
>> copperferrite.pw.out
>> forrtl: severe (24): end-of-file during read, unit 27, file
>> /home/f2013877/QE/Madhurya/pwscf.update
>> Image PC Routine Line Source
>> pw.x 0000000000B8E509 Unknown Unknown
>> Unknown
>> pw.x 0000000000BC68CD Unknown Unknown
>> Unknown
>> pw.x 0000000000BC492E Unknown Unknown
>> Unknown
>> pw.x 000000000044061C extrapolation_mp_ 63
>> update_pot.f90
>> pw.x 000000000040679A run_pwscf_ 146
>> run_pwscf.f90
>> pw.x 00000000004064A5 MAIN__ 30
>> pwscf.f90
>> pw.x 000000000040641E Unknown Unknown
>> Unknown
>> libc.so.6 00007FF3CA052B15 Unknown Unknown
>> Unknown
>> pw.x 0000000000406329 Unknown Unknown
>> Unknown
>>
>> In pwscf.update file these are the values 3
>> 2.799167041296980E-004 -2.799167041296973E-004 -2.799167041296973E-004
>> -0.595671807015039 0.595671807015038 0.595671807015039
>> -0.368452359764550 0.368452359764549 0.368452359764550
>> 2.868608420230203E-004 -2.868608420230199E-004 -2.868608420230198E-004
>> -0.603721350014643 0.603721350014643 0.603721350014643
>> -0.373588284611745 0.373588284611745 0.373588284611745
>> 3.284196913208758E-004 -3.284196913208754E-004 -3.284196913208754E-004
>> -0.609073472633550 0.609073472633550 0.609073472633550
>> -0.377057019143614 0.377057019143614 0.377057019143614
>>
>> I checked oN FAQ but not able to solve the error.
>>
>> My query is that I am getting pwscf.update file with directory location
>> along with the dialog
>> *forrtl: severe (24): end-of-file during read, unit 27, file
>> /home/f2013877/QE/Madhurya/pwscf.update*In the output file it's showing
>> that molecule has achieved the convergence but at the end, it's not showing
>> JOB DONE dialog. As per my knowledge, once the run complete, it must show
>> JOB DONE dialog.
>>
>>
>> Please help me to solve the error.
>> Thanking you
>>
>> With regards
>> --
>>
>> *Madhurya Chandel*
>>
>> *Research Scholar *
>>
>> *Department of Chemistry *
>>
>> *BITS PILANI, GOA campus*
>>
>> *+91-7507546773 <+91%2075075%2046773>*
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
*Madhurya Chandel*
*Research Scholar *
*Department of Chemistry *
*BITS PILANI, GOA campus*
*+91-7507546773*
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