[QE-users] unable to open the output file of vc relax inxcrysden while performing calculation for slab
Priyanka Makkar
p20170414 at goa.bits-pilani.ac.in
Sat Oct 13 11:08:15 CEST 2018
Hi Hari,
Thanks for the reply. As suggested by you, I have checked the lattice
parameters and atomic positions in output of vc-relax and both are present.
I am sending you the input file. kindly help me out in resolving the issue.
&CONTROL
title = 'MnF-slab' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/p20170414/MnF-slab/' ,
wfcdir = '/home/p20170414/MnF-slab/' ,
pseudo_dir =
'/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
,
prefix = 'pwscf' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 11.3557527319d0,
nat = 28,
ntyp = 3,
ecutwfc = 40 ,
ecutrho = 480 ,
input_dft = 'pbe' ,
occupations = 'smearing' ,
degauss = 0.005d0 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
lda_plus_u = .true. ,
lda_plus_u_kind = 0 ,
Hubbard_U(1) = 1.769,
Hubbard_U(2) = 6.531,
vdw_corr = 'grimme-d2' ,
/
&ELECTRONS
scf_must_converge = .false. ,
conv_thr = 1d-06 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.7d0 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
/
CELL_PARAMETERS alat
1.000000000 0.000000000 0.000000000
-0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 3.297106646
ATOMIC_SPECIES
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
Mn 54.93800 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Fe 0.000000000 0.000000000 0.030955041
O 0.363288149 0.181644075 0.064691840
O 0.818355924 0.181644075 0.064691840
O 0.818355924 0.636711850 0.064691840
O 0.333333334 0.666666667 0.070255356
Mn 0.500000000 0.000000000 0.123820165
Mn 0.000000000 0.500000000 0.123820165
Mn 0.500000000 0.500000000 0.123820165
O 0.666666666 0.333333333 0.177384975
O 0.181644076 0.363288150 0.182948491
O 0.181644076 0.818355925 0.182948491
O 0.636711851 0.818355925 0.182948491
Fe 0.000000000 0.000000000 0.216685290
Mn 0.333333333 0.666666667 0.247640331
Fe 0.666666667 0.333333333 0.278595372
O 0.029954816 0.514977408 0.312332171
O 0.485022591 0.514977408 0.312332171
O 0.485022591 0.970045183 0.312332171
O 0.000000001 0.000000000 0.317895687
Mn 0.166666667 0.333333333 0.371460496
Mn 0.166666667 0.833333333 0.371460496
Mn 0.666666667 0.833333333 0.371460496
O 0.333333333 0.666666666 0.425025306
O 0.303378517 0.151689259 0.430588821
O 0.848310742 0.151689259 0.430588821
O 0.848310742 0.696621484 0.430588821
Fe 0.666666667 0.333333333 0.464325620
Mn 0.000000000 0.000000000 0.495280662
K_POINTS automatic
4 4 1 0 0 0
*Priyanka Makkar*
*Research Scholar*
*BITS Pilani K K Birla Goa Campus*
*India*
On Tue, Sep 25, 2018 at 7:54 PM Hari Paudyal <hpaudya1 at binghamton.edu>
wrote:
> [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible
> for Automatic Cleanup! (hpaudya1 at binghamton.edu) Add cleanup rule
> <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3Dfn2blv1T0REAdPG6pgkRgEArev5hWuI%252BoUe0qrzb6ZQ%253D%26token%3D0iSTP0cRHbWOy5To4tx%252F%252BOvCHnBODab7LNW%252B48IiHj39F1y3V0m%252BEIZ4VoKj8sAWNMUTRxGMapSKH2rZP7EGZ7TN3%252BaHOnduQzO2GEGTJDkRXI7%252BxuWZG0rDV%252FqocQqBLdM7RAP6X9ULPib2Gb4FcA%253D%253D&tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
> | More info
> <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001>
> Hi Priyanka,
>
> If you provide your input/output file then it would be easy to figure out
> the problem exactly. This time I can only guess based on my experience
> using xcrysden. In each bfgs step you get lattice parameters and atomic
> position written in the output of vc-relax, I think you are missing those
> information. You can check your output if the system is relaxed correctly
> writing the output. Let us know, if any.
>
> Best,
> Hari Paudyal
> SUNY Binghamton, NY
>
> On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar <
> p20170414 at goa.bits-pilani.ac.in> wrote:
>
>> Hello all,
>> I am doing the calculation for making a slab of MnFe2O4 but the output
>> file is not opening in xcrysden after vc relax. It is giving the following
>> error as shown below. kindly help in getting the solution.
>>
>> Your reply will be grateful.
>>
>>
>>
>> Operating system : Linux
>> [p20170414 at kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert
>> Package ImageMagick's import: /usr/bin/import
>> Package Xwd: /usr/bin/xwd
>> Executing: /opt/apps/xcrysden/bin/ftnunit
>> PWSCF version of the output: 6.1
>> TEXT-WIDGET: .a1.f1.t
>> PWSCF version of the output: 6.1
>> TEXT-WIDGET: .a2.f1.t
>> Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
>> ctypes = 0
>> pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
>> Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf
>> Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
>> Number of Atoms: 0
>> Number of Frames: 0
>> Estimated number of bonds = 0
>> sInfo(dim) = 0; periodic(dim) = 0
>>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
*Priyanka Makkar*
*Research Scholar*
*BITS Pilani K K Birla Goa Campus*
*India*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181013/11e8ba11/attachment.html>
More information about the users
mailing list