Dear Lorenzo, I've resent the calculation with fixed occupations. It is working now. Thanks a lot and best regards, Mauro Sgroi.
Il giorno lun 10 mag 2021 alle ore 22:58 Lorenzo Paulatto <[email protected]> ha scritto: > 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 <[email protected]> > 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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