[QE-users] Regarding phonon calculation error
Satyasiban Dash ph19d005
ph19d005 at smail.iitm.ac.in
Sun Jul 4 09:38:39 CEST 2021
Thank you Sir for your response.
What Can I do to improve it?
Do it need to change the smearing to fixed ?
Will that help?
On Sat, 3 Jul, 2021, 10:07 pm Paolo Giannozzi, <p.giannozzi at gmail.com>
wrote:
> On Fri, Jul 2, 2021 at 3:59 PM Satyasiban Dash ph19d005 <
> ph19d005 at smail.iitm.ac.in> wrote:
>
>>
>> I have been trying to calculate phonon spectra and both scf and ph.x
>> calculations went smoothly.
>>
>
> it seems to me that with your data the phonon calculation does not go
> smoothly at all. The system has a gap. Computing phonons and
> electron-phonon coefficients as for a metallic system leads to diverging
> (and bogus) values of the Fermi energy shift
>
> Paolo
>
> Paolo
>
> But while going for q2r.x I am facing the same problem. I am providing scf
>> input,ph.x input and q2r input and output below. Please let me know what I
>> am doing wrong.
>>
>> scf input
>>
>> /lfs/usrhome/phd/ph19d005/ss/azo/scf,
>> /lfs/usrhome/phd/ph19d005/scratch/job285490
>>
>> &CONTROL
>> calculation = 'scf'
>> restart_mode ='from_scratch'
>> etot_conv_thr = 4.0000000000d-05
>> forc_conv_thr = 1.0000000000d-04
>> outdir = 'job285490'
>> prefix = 'zn'
>> pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo'
>> tprnfor = .true.
>> tstress = .true.
>> verbosity = 'low'
>> /
>> &SYSTEM
>> degauss = 7.3498618000d-03
>> ecutrho = 400
>> ecutwfc = 50
>> ibrav = 0
>> nat = 4
>> nosym = .false.
>> ntyp = 2
>> occupations = 'smearing'
>> smearing = 'cold'
>> la2f =.true.
>>
>> /
>> &ELECTRONS
>> conv_thr = 8.0000000000d-10
>> electron_maxstep = 80
>> mixing_beta = 4.0000000000d-01
>> /
>> ATOMIC_SPECIES
>> O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
>> Zn 65.38 Zn_pbe_v1.uspp.F.UPF
>> ATOMIC_POSITIONS crystal
>> Zn 0.3333333333 0.6666666667 0.0005480000
>> Zn 0.6666666667 0.3333333333 0.5005480000
>> O 0.3333333333 0.6666666667 0.3797620000
>> O 0.6666666667 0.3333333333 0.8797620000
>> K_POINTS automatic
>> 8 8 6 0 0 0
>> CELL_PARAMETERS angstrom
>> 3.2891020487 0.0000000000 0.0000000000
>> -1.6445510243 2.8484459298 0.0000000000
>> 0.0000000000 0.0000000000 5.3068210000
>>
>>
>> ph.x input
>>
>>
>>
>> /lfs/usrhome/phd/ph19d005/ss/azo/ph,
>> /lfs/usrhome/phd/ph19d005/scratch/job290114
>>
>> &inputph
>> prefix= 'zn'
>> outdir = '/lfs/usrhome/phd/ph19d005/scratch/job285490/job285490'
>> amass(1)= 65.38
>> amass(2)= 15.9994
>> fildyn= 'zn.dyn'
>> ldisp= .true.
>> tr2_ph= 1.000d-14
>> fildvscf ='zndv'
>> electron_phonon ='simple'
>> nq1= 4
>> nq2= 4
>> nq3= 2
>>
>> /
>>
>>
>> q2r.x input
>>
>>
>> &input
>>
>> zasr ='simple'
>> la2f =.true.
>> fildyn = 'zn.dyn'
>> flfrc = 'zn886.fc'
>>
>> /
>>
>> Now this is the output for q2r.x which is having problem
>>
>>
>>
>> Program Q2R v.6.7MaX starts on 2Jul2021 at 16:16:44
>>
>> This program is part of the open-source Quantum ESPRESSO suite
>> for quantum simulation of materials; please cite
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>> URL http://www.quantum-espresso.org",
>> in publications or presentations arising from this work. More
>> details at
>> http://www.quantum-espresso.org/quote
>>
>> Parallel version (MPI), running on 20 processors
>>
>> MPI processes distributed on 2 nodes
>> R & G space division: proc/nbgrp/npool/nimage = 20
>>
>> reading grid info from file zn.dyn0
>> reading force constants from file zn.dyn1
>> Dielectric Tensor not found
>> nqs= 1
>> q= 0.00000000 0.00000000 0.00000000
>> reading force constants from file zn.dyn2
>> nqs= 1
>> q= 0.00000000 0.00000000 -0.30989382
>> reading force constants from file zn.dyn3
>> nqs= 6
>> q= 0.00000000 0.28867514 0.00000000
>> q= 0.00000000 -0.28867514 0.00000000
>> q= -0.25000000 -0.14433757 0.00000000
>> q= 0.25000000 -0.14433757 0.00000000
>> q= -0.25000000 0.14433757 0.00000000
>> q= 0.25000000 0.14433757 0.00000000
>> reading force constants from file zn.dyn4
>> nqs= 6
>> q= 0.00000000 0.28867514 -0.30989382
>> q= 0.00000000 -0.28867514 -0.30989382
>> q= -0.25000000 -0.14433757 -0.30989382
>> q= 0.25000000 -0.14433757 -0.30989382
>> q= -0.25000000 0.14433757 -0.30989382
>> q= 0.25000000 0.14433757 -0.30989382
>> reading force constants from file zn.dyn5
>> nqs= 3
>> q= 0.00000000 -0.57735027 0.00000000
>> q= 0.50000000 0.28867514 0.00000000
>> q= -0.50000000 0.28867514 0.00000000
>> reading force constants from file zn.dyn6
>> nqs= 3
>> q= 0.00000000 -0.57735027 -0.30989382
>> q= 0.50000000 0.28867514 -0.30989382
>> q= -0.50000000 0.28867514 -0.30989382
>> reading force constants from file zn.dyn7
>> nqs= 6
>> q= 0.25000000 0.43301270 0.00000000
>> q= 0.25000000 -0.43301270 0.00000000
>> q= -0.25000000 -0.43301270 0.00000000
>> q= -0.50000000 0.00000000 0.00000000
>> q= -0.25000000 0.43301270 0.00000000
>> q= 0.50000000 0.00000000 0.00000000
>> reading force constants from file zn.dyn8
>> nqs= 6
>> q= 0.25000000 0.43301270 -0.30989382
>> q= 0.25000000 -0.43301270 -0.30989382
>> q= -0.25000000 -0.43301270 -0.30989382
>> q= -0.50000000 0.00000000 -0.30989382
>> q= -0.25000000 0.43301270 -0.30989382
>> q= 0.50000000 0.00000000 -0.30989382
>>
>> q-space grid ok, #points = 32
>>
>> fft-check success (sum of imaginary terms < 10^-12)
>>
>> Preparing gamma for a2F
>>
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine gammaq2r (1):
>> problem opening fileelph_dir/a2Fq2r.51.1
>>
>>
>>
>> Thank You.
>>
>>
>> Satyasiban Dash
>> Research Scholar
>> IIT Madras,India
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> 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 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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