Re: [QE-users] error with qe 6.5
It would be helpful to provide, together with an input, the pseudopotential files or (better) pointers to where they can be found. Anyway: ecutwfc=1.0D-6 looks small, doesn't it? Under which exact conditions do you get the error you mention? Paolo On Fri, Feb 12, 2021 at 1:49 PM José Carlos Conesa Cegarra < jccon...@icp.csic.es> wrote: > Dear all, > > I have found (several times) this error with qe-6.5: > > > > %% > Error in routine allocate_fft (1): > wrong ngm > > > %% > > stopping ... > > The input file is attached. Please help > > -- > José C. Conesa > Research Professor > Instituto de Catálisis y Petroleoquímica, CSIC > Marie Curie, 2; Campus de Cantoblanco > 28028 Madrid (Spain) > Phone +34 915854766 > > > > -- > El software de antivirus Avast ha analizado este correo electrónico en > busca de virus. > https://www.avast.com/antivirus > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error with qe 6.5
Dear all, I have found (several times) this error with qe-6.5: %% Error in routine allocate_fft (1): wrong ngm %% stopping ... The input file is attached. Please help -- José C. Conesa Research Professor Instituto de Catálisis y Petroleoquímica, CSIC Marie Curie, 2; Campus de Cantoblanco 28028 Madrid (Spain) Phone +34 915854766 -- El software de antivirus Avast ha analizado este correo electrónico en busca de virus. https://www.avast.com/antivirus calculation='scf' title='CoGeSnN4_U' restart_mode='from_scratch' outdir='./tmp' etot_conv_thr=1.0D-5 pseudo_dir='../..' / space_group=148, rhombohedral=.TRUE. A=8.6856, B=8.6856, C=8.6856 cosAB=-0.0021014, cosAC=-0.0021014, cosBC=-0.0021014 nat=19, ntyp=4 starting_magnetization(1)=1, nspin=2 ecutwfc=1.0D-6 occupations='tetrahedra_opt' lda_plus_u=.TRUE.,Hubbard_U(1)=0.01,Hubbard_U(2)=0.01 / / ATOMIC_SPECIES Co 59.0 Co_pbe_v1.2.uspp.F.UPF N 14.0 N.pbe.theos.UPF Ge 74.0 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF Sn 120.0 Sn_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal_sg Co 0.00.00.0 N -0.48261 -0.26780 -0.99868 N -0.51739 -0.00132 -0.73220 N -0.98743 -0.98331 -0.77013 N -0.01257 -0.22987 -0.01669 N -0.76645 -0.47954 -0.49898 N -0.23355 -0.50102 -0.52046 N -0.26651 -0.76957 -0.25152 N -0.73349 -0.74848 -0.23043 N -0.51528 -0.73873 -0.01378 N -0.48472 -0.98622 -0.26127 N -0.23402 -0.23402 -0.23402 Ge -0.00192 -0.24449 -0.24922 Ge -0.99808 -0.75078 -0.75551 Ge -0.49517 -0.504830.0 Ge -0.75545 -0.24455 -0.5 Sn -0.37211 -0.87601 -0.87826 Sn -0.24982 -0.75018 -0.5 Sn -0.37214 -0.37214 -0.37214 K_POINTS automatic 6 6 6 0 0 0 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
