Hello! I am new in QE. After running a simple SCF calculation on the NCI cluster, I got an error message in the output file:
Program PWSCF v.6.6 starts on 14Mar2024 at 23:16:11 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 1 processors MPI processes distributed on 1 nodes Fft bands division: nmany = 1 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine setup (1): too few bands %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...-------------------------------------------------------------------------- This is my input file: &control prefix = 'lkbo', pseudo_dir='./' outdir = './', wf_collect = .true. / &system ibrav= 0, nat= 104, ntyp= 4, ecutwfc = 33.0, nbnd = 224, nosym = .TRUE., noinv = .TRUE. occupations = 'tetrahedra' / &electrons /CELL_PARAMETERS angstrom8.49150000 0.00000000 0.000000000.00000000 11.1415000 0.000000000.00000000 0.00000000 12.6558000 ATOMIC_SPECIES B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF K 39.10 K.pbe-spn-kjpaw_psl.1.0.0.UPF Li 6.94 Li.pbe-s-kjpaw_psl.1.0.0.UPF O 16.00 O.pbe-n-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS angstromK 1.6340193450 1.3756410050 2.5133153220K 2.6117306550 9.7658589950 8.8412153220K 5.8797693450 4.1951089950 10.1424846780K 6.8574806550 6.9463910050 3.8145846780K 7.2927549450 0.4822041200 11.4222391740K 5.4444950550 10.6592958800 5.0943391740K 3.0470049450 5.0885458800 1.2335608260K 1.1987450550 6.0529541200 7.5614608260O 8.4023392500 8.7516482500 12.1884213060O 4.3349107500 2.3898517500 5.8605213060O 4.1565892500 7.9606017500 0.4673786940O 0.0891607500 3.1808982500 6.7952786940O 2.0303176500 8.8574925000 0.6846787800O 2.2154323500 2.2840075000 7.0125787800O 6.2760676500 7.8547575000 11.9711212200O 6.4611823500 3.2867425000 5.6432212200O 0.3490006500 10.4418138000 1.2077429940O 3.8967493500 0.6996862000 7.5356429940O 4.5947506500 6.2704362000 11.4480570060O 8.1424993500 4.8710638000 5.1201570060O 1.4070415500 10.5142335500 11.7026917020O 2.8387084500 0.6272664500 5.3747917020O 5.6527915500 6.1980164500 0.9531082980O 7.0844584500 4.9434835500 7.2810082980O 2.9728741500 0.7297682500 10.6285939560O 1.2728758500 10.4117317500 4.3006939560O 7.2186241500 4.8409817500 2.0272060440O 5.5186258500 6.3005182500 8.3551060440O 4.7391061500 1.8249777000 11.8106456760O 7.9981438500 9.3165223000 5.4827456760O 0.4933561500 3.7457723000 0.8451543240O 3.7523938500 7.3957277000 7.1730543240O 3.0934534500 0.4746279000 0.3374036280O 1.1522965500 10.6668721000 6.6653036280O 7.3392034500 5.0961221000 12.3183963720O 5.3980465500 6.0453779000 5.9904963720O 5.3674771500 0.4579156500 1.0153748340O 7.3697728500 10.6835843500 7.3432748340O 1.1217271500 5.1128343500 11.6404251660O 3.1240228500 6.0286656500 5.3125251660O 3.9706254000 2.4255045500 1.3583470140O 0.2751246000 8.7159954500 7.6862470140O 8.2163754000 3.1452454500 11.2974529860O 4.5208746000 7.9962545500 4.9695529860O 4.5174780000 3.8805844500 3.1709106900O 8.2197720000 7.2609155500 9.4988106900O 0.2717280000 1.6901655500 9.4848893100O 3.9740220000 9.4513344500 3.1569893100O 5.8684756500 2.0032417000 2.7526365000O 6.8687743500 9.1382583000 9.0805365000O 1.6227256500 3.5675083000 9.9031635000O 2.6230243500 7.5739917000 3.5752635000O 7.0742686500 0.0100273500 2.6230411080O 5.6629813500 11.1314726500 8.9509411080O 2.8285186500 5.5607226500 10.0327588920O 1.4172313500 5.5807773500 3.7048588920O 8.1909009000 9.1248885000 3.1395243060O 4.5463491000 2.0166115000 9.4674243060O 3.9451509000 7.5873615000 9.5162756940O 0.3005991000 3.5541385000 3.1883756940O 6.7787644500 9.1638837500 1.2406480740O 5.9584855500 1.9776162500 7.5685480740O 2.5330144500 7.5483662500 11.4151519260O 1.7127355500 3.5931337500 5.0872519260B 0.9119871000 9.6485390000 0.1430105400B 3.3337629000 1.4929610000 6.4709105400B 5.1577371000 7.0637110000 12.5127894600B 7.5795129000 4.0777890000 6.1848894600B 2.4778197000 0.1860630500 11.8268451000B 1.7679303000 10.9554369500 5.4989451000B 6.7235697000 5.3846869500 0.8289549000B 6.0136803000 5.7568130500 7.1568549000B 4.1183775000 1.5174723000 10.6549180200B 0.1273725000 9.6240277000 4.3270180200B 8.3641275000 4.0532777000 2.0008819800B 4.3731225000 7.0882223000 8.3287819800B 4.2899058000 1.3146970000 0.4720613400B 8.4473442000 9.8268030000 6.7999613400B 0.0441558000 4.2560530000 12.1837386600B 4.2015942000 6.8854470000 5.8558386600B 4.7357095500 2.8098863000 2.4349759200B 8.0015404500 8.3316137000 8.7628759200B 0.4899595500 2.7608637000 10.2208240800B 3.7557904500 8.3806363000 3.8929240800B 6.1189749000 0.8066446000 2.0983316400B 6.6182751000 10.3348554000 8.4262316400B 1.8732249000 4.7641054000 10.5574683600B 2.3725251000 6.3773946000 4.2295683600B 7.7408514000 9.9850123000 2.0135377800B 4.9963986000 1.1564877000 8.3414377800B 3.4951014000 6.7272377000 10.6422622200B 0.7506486000 4.4142623000 4.3143622200B 7.1566362000 8.5878682000 0.0569511000B 5.5806138000 2.5536318000 6.3848511000B 2.9108862000 8.1243818000 12.5988489000B 1.3348638000 3.0171182000 6.2709489000Li 4.8240211500 9.5471513500 1.4921188200Li 7.9132288500 1.5943486500 7.8200188200Li 0.5782711500 7.1650986500 11.1636811800Li 3.6674788500 3.9764013500 4.8357811800Li 2.0379600000 9.2541299000 2.5336911600Li 2.2077900000 1.8873701000 8.8615911600Li 6.2837100000 7.4581201000 10.1221088400Li 6.4535400000 3.6833799000 3.7942088400K_POINTS {automatic} 8 8 8 0 0 0 I would also like to hear ideas on how to improve this input file. Is there a problem with nbnb here? What is the difference between pseudopotential files with the extension 1.0.0 and 0.1? Which will be better? Is it necessary to specify symmetry in the input file? Sorry for too many questions…. Thanks and have a nice day!Alex
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