[QE-users] Error in routine phq_readin

[Lorenzo Paulatto]

Hello,
I suspect you cannot do Raman with tetrahedra, i.e. only occupations="fixed" works. If you really need to use tetrahedra to have the scf converge, I think you may follow it with an nscf calculation with fixed occupation. There is a risk getting some divergency in the Raman tensor, but if the CPU time is not prohibitive, it is worth a try.

cheers
--
Lorenzo Paulatto - Paris
On May 10 2021, at 10:48 pm, Mauro Sgroi <maurofrancesco.sgroi at gmail.com> wrote:
> Dear QE users,
> I'm trying to calculate the Raman response of the cubic Li2TiS3 material.
> I'm using LDA, NC pseudopotentials and the tetrahedra method.
>
> When I run ph.x I get the error message:
>
> Error in routine phq_readin (1):
> no elec. field with metals
>
> even if I'm not using a smearing and I set epsil=.false.
>
> Below are my input files.
> Could please give me advice?
>
> Thank you and best regards,
> Mauro Sgroi
> Centro Ricerche FIAT
>
> Italy
>
>
> Normal modes for LTS
> &inputph
> prefix='LTS'
> outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
> fildyn='dmat.lts'
> amass(1)=6.941
> amass(2)=47.867
> amass(3)=32.06
> tr2_ph=1.0d-14
> epsil=.false.
> lraman=.true.
> trans=.true.
> asr=.true.
> /
> 0.0 0.0 0.0
>
>
>
> &CONTROL
> title = 'Li2TiS3'
> pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV'
> prefix = 'LTS'
> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
> calculation = 'scf'
> disk_io = 'default'
> /
> &SYSTEM
> ibrav = 0
> A = 10.736
> nat = 54
> ntyp = 3
> ecutwfc = 100
> ecutrho = 400
> occupations = 'tetrahedra_opt'
> input_dft = 'LDA'
>
> /
> &ELECTRONS
> electron_maxstep = 200
> conv_thr = 1.0D-9
> startingpot = 'atomic'
> startingwfc = 'atomic'
> mixing_mode = 'plain'
> mixing_beta = 0.1
> diagonalization = 'david'
> diago_david_ndim = 4
> /
>
> ATOMIC_SPECIES
> Li 6.941 Li_ONCV_PBE-1.2.upf
> Ti 47.867 Ti_ONCV_PBE-1.2.upf
> S 32.06 S_ONCV_PBE-1.2.upf
>
> K_POINTS {automatic}
> 5 5 5 1 1 1
>
> CELL_PARAMETERS {alat}
> 0.000000 0.707107 0.707107
> 0.707107 0.000000 0.707107
> 0.707107 0.707107 0.000000
>
> ATOMIC_POSITIONS {CRYSTAL}
> S 0.1593887455 0.1593887455 0.1593887455
> S 0.8333333130 0.8333333130 0.8333333130
> S 0.1714035391 0.1714035391 0.4952631329
> S 0.8333333130 0.8333333130 0.4946417274
> S 0.1714035391 0.4952631329 0.1714035391
> S 0.8333333130 0.4946417274 0.8333333130
> S 0.4952631329 0.1714035391 0.1714035391
> S 0.4946417274 0.8333333130 0.8333333130
> S 0.1720249296 0.8333333130 0.8333333130
>
> S 0.4952631329 0.1714035391 0.4952631329
> S 0.1720249296 0.8333333130 0.4946417274
> S 0.4952631329 0.4952631329 0.1714035391
> S 0.1720249296 0.4946417274 0.8333333130
> S 0.8551670924 0.1593887455 0.1593887455
> S 0.8333333130 0.1720249296 0.8333333130
> S 0.1714035391 0.4952631329 0.4952631329
> S 0.8333333130 0.1720249296 0.4946417274
> S 0.1593887455 0.8551670924 0.1593887455
> S 0.4946417274 0.1720249296 0.8333333130
> S 0.8333333130 0.8333333130 0.1720249296
> S 0.1593887455 0.1593887455 0.8551670924
> S 0.8333333130 0.4946417274 0.1720249296
> S 0.4946417274 0.8333333130 0.1720249296
> S 0.5072779265 0.5072779265 0.8114995336
> S 0.8114995336 0.5072779265 0.5072779265
> S 0.5072779265 0.8114995336 0.5072779265
> S 0.5072779265 0.5072779265 0.5072779265
> Ti -0.0050323800 -0.0050323800 -0.0050323800
> Ti 0.3484304831 -0.0050323800 -0.0050323800
> Ti -0.0050323800 0.3484304831 -0.0050323800
> Ti -0.0050323800 -0.0050323800 0.3484304831
> Ti 0.6716990670 0.6716990670 0.3182362029
> Ti 0.3182362029 0.6716990670 0.6716990670
> Ti 0.6716990670 0.3182362029 0.6716990670
> Ti 0.6716990670 0.6716990670 0.6716990670
> Ti 0.3333333430 0.3333333430 0.3333333430
> Li 0.3333333430 0.3333333430 0.6458068818
> Li 0.6458068818 0.3333333430 0.3333333430
> Li 0.3333333430 0.6458068818 0.3333333430
> Li 0.0208598052 0.6458068818 0.3333333430
> Li 0.0208598052 0.3333333430 0.3333333430
> Li 0.0208598052 0.3333333430 0.6458068818
> Li 0.6458068818 0.0208598052 0.3333333430
> Li 0.3333333430 0.0208598052 0.6458068818
> Li 0.3333333430 0.0208598052 0.3333333430
> Li 0.3333333430 0.3333333430 0.0208598052
> Li 0.3333333430 0.6458068818 0.0208598052
> Li 0.6458068818 0.3333333430 0.0208598052
> Li 0.6721036660 -0.0054369790 -0.0054369790
> Li -0.0054369790 0.6721036660 -0.0054369790
> Li -0.0054369790 -0.0054369790 0.6721036660
> Li 0.6721036660 -0.0054369790 0.6721036660
> Li 0.6721036660 0.6721036660 -0.0054369790
> Li -0.0054369790 0.6721036660 0.6721036660
>
>
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