[QE-users] Too few bands
aleksandr.doma at yahoo.com
aleksandr.doma at yahoo.com
Fri Mar 22 13:05:16 CET 2024
Dear Dr. Giovanni Cantele!
Thank you very much for your advice and help. We solved this problem. Briefly about the following:
1) "In my experience, it is much better to leave out all the variables you do not need explicitly" - Yes, it works!
2) "I would use the most recent version of QE" - V.7.3 is installed
3) "wf_collect I think is no longer used" -- I'd like to use LOBSTER analysis... so maybe it will be necessary.
4) " While this might be enough in some cases, in many others values as large als 8*ecutwfc (or even more) might be needed." - We used 8*ecutwfc and we are going to use this value for vc-relax.
5) "if you need an orthorombic unit cell you may use the corresponding value of ibrav ..." - We used ibrav=8 option ...and it significantly increased the calculation speed and required less resources! Thank you!
6) "The case in which you want to optimize the unit cell is of course different" - We would like to do cell relaxation as well, could you advise the best way here? For example, what is better to choose to complete this process faster, that is, first only the movement of atoms, and then atoms and lattice together?
7) "you do not need to specify symmetries in the input file. In your case you are getting rid of them, instead ( nosym = .TRUE., noinv = .TRUE.)."....Yes. We tried ibrav=8...see 5)
8) "For this reason, a better choice than an n x n x n grid is an n x m x l grid, where the three integers are in the inverse ratios of the corresponding lattice parameters in real space. Example: a = 8.4, n = 8 => b = 11.1, m = 8 * 8.4/11 ~ 6" - We used 8x6x6 as a first approximation.
Thank you very much for your advice! We would like to optimize the cell. We would appreciate it if you could help with this as well.
1) Is it acceptable to use SSSP library of pseudopotentials:
Materials Cloud
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with a minimum cutoff energy (which is indicated in the header of the pseudopotential file)?
2) Could you send a sample of the correct cell optimization file?
Have a nice weekend,Oleksandr
четвер, 14 березня 2024 р. о 15:53:06 GMT+2, Giovanni Cantele <giovanni.cantele at spin.cnr.it> написав:
Some remarks about your input file:
1) the error message means that the number of bands you specify is not enough to accommodate all the electrons,
usually you do not need to specify nbnd in scf/relax calculations (whereas it is needed in bands/dos calculations if you want
to span a given rage of unoccupied states). In my experience, it is much better to leave out all the variables you do not need explicitly.
2) I would use the most recent version of QE
3) wf_collect I think is no longer used
4) you are using PAW pseudopotentials but you are using the default value of ecutrho = 4 * ecutwfc. While this might be enough in some
cases, in many others values as large als 8*ecutwfc (or even more) might be needed. Did you check it?
5) as it is, it is correct, but if you need an orthorombic unit cell you may use the corresponding value of ibrav (with the corresponding parameters)
in place of the CELL_PARAMETERS card. The case in which you want to optimize the unit cell is of course different
6) extension in pseudopotential file names refer to the versions of the code used to generate them. Something more about the naming convention
might be found here: https://pseudopotentials.quantum-espresso.org/home/naming-convention
7) you do not need to specify symmetries in the input file. In your case you are getting rid of them, instead ( nosym = .TRUE., noinv = .TRUE.).
Check if this is exactly what you want, because using symmetries (if any) might (even significantly) reduce the workload of your calculation
8) in order to better control and quantify the convergence of your calculations, you might want to sample each direction in reciprocal space with a similar
way (that means that the distance between two neighbor k-points located along the three reciprocal vector directions is as much similar as possible).
For this reason, a better choice than an n x n x n grid is an n x m x l grid, where the three integers are in the inverse ratios of the corresponding lattice parameters
in real space. Example: a = 8.4, n = 8 => b = 11.1, m = 8 * 8.4/11 ~ 6
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno gio 14 mar 2024 alle ore 13:31 aleksandr.doma--- via users <users at lists.quantum-espresso.org> ha scritto:
> 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 angstrom
> 8.49150000 0.00000000 0.00000000
> 0.00000000 11.1415000 0.00000000
> 0.00000000 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.UPF
> ATOMIC_POSITIONS angstrom
> K 1.6340193450 1.3756410050 2.5133153220
> K 2.6117306550 9.7658589950 8.8412153220
> K 5.8797693450 4.1951089950 10.1424846780
> K 6.8574806550 6.9463910050 3.8145846780
> K 7.2927549450 0.4822041200 11.4222391740
> K 5.4444950550 10.6592958800 5.0943391740
> K 3.0470049450 5.0885458800 1.2335608260
> K 1.1987450550 6.0529541200 7.5614608260
> O 8.4023392500 8.7516482500 12.1884213060
> O 4.3349107500 2.3898517500 5.8605213060
> O 4.1565892500 7.9606017500 0.4673786940
> O 0.0891607500 3.1808982500 6.7952786940
> O 2.0303176500 8.8574925000 0.6846787800
> O 2.2154323500 2.2840075000 7.0125787800
> O 6.2760676500 7.8547575000 11.9711212200
> O 6.4611823500 3.2867425000 5.6432212200
> O 0.3490006500 10.4418138000 1.2077429940
> O 3.8967493500 0.6996862000 7.5356429940
> O 4.5947506500 6.2704362000 11.4480570060
> O 8.1424993500 4.8710638000 5.1201570060
> O 1.4070415500 10.5142335500 11.7026917020
> O 2.8387084500 0.6272664500 5.3747917020
> O 5.6527915500 6.1980164500 0.9531082980
> O 7.0844584500 4.9434835500 7.2810082980
> O 2.9728741500 0.7297682500 10.6285939560
> O 1.2728758500 10.4117317500 4.3006939560
> O 7.2186241500 4.8409817500 2.0272060440
> O 5.5186258500 6.3005182500 8.3551060440
> O 4.7391061500 1.8249777000 11.8106456760
> O 7.9981438500 9.3165223000 5.4827456760
> O 0.4933561500 3.7457723000 0.8451543240
> O 3.7523938500 7.3957277000 7.1730543240
> O 3.0934534500 0.4746279000 0.3374036280
> O 1.1522965500 10.6668721000 6.6653036280
> O 7.3392034500 5.0961221000 12.3183963720
> O 5.3980465500 6.0453779000 5.9904963720
> O 5.3674771500 0.4579156500 1.0153748340
> O 7.3697728500 10.6835843500 7.3432748340
> O 1.1217271500 5.1128343500 11.6404251660
> O 3.1240228500 6.0286656500 5.3125251660
> O 3.9706254000 2.4255045500 1.3583470140
> O 0.2751246000 8.7159954500 7.6862470140
> O 8.2163754000 3.1452454500 11.2974529860
> O 4.5208746000 7.9962545500 4.9695529860
> O 4.5174780000 3.8805844500 3.1709106900
> O 8.2197720000 7.2609155500 9.4988106900
> O 0.2717280000 1.6901655500 9.4848893100
> O 3.9740220000 9.4513344500 3.1569893100
> O 5.8684756500 2.0032417000 2.7526365000
> O 6.8687743500 9.1382583000 9.0805365000
> O 1.6227256500 3.5675083000 9.9031635000
> O 2.6230243500 7.5739917000 3.5752635000
> O 7.0742686500 0.0100273500 2.6230411080
> O 5.6629813500 11.1314726500 8.9509411080
> O 2.8285186500 5.5607226500 10.0327588920
> O 1.4172313500 5.5807773500 3.7048588920
> O 8.1909009000 9.1248885000 3.1395243060
> O 4.5463491000 2.0166115000 9.4674243060
> O 3.9451509000 7.5873615000 9.5162756940
> O 0.3005991000 3.5541385000 3.1883756940
> O 6.7787644500 9.1638837500 1.2406480740
> O 5.9584855500 1.9776162500 7.5685480740
> O 2.5330144500 7.5483662500 11.4151519260
> O 1.7127355500 3.5931337500 5.0872519260
> B 0.9119871000 9.6485390000 0.1430105400
> B 3.3337629000 1.4929610000 6.4709105400
> B 5.1577371000 7.0637110000 12.5127894600
> B 7.5795129000 4.0777890000 6.1848894600
> B 2.4778197000 0.1860630500 11.8268451000
> B 1.7679303000 10.9554369500 5.4989451000
> B 6.7235697000 5.3846869500 0.8289549000
> B 6.0136803000 5.7568130500 7.1568549000
> B 4.1183775000 1.5174723000 10.6549180200
> B 0.1273725000 9.6240277000 4.3270180200
> B 8.3641275000 4.0532777000 2.0008819800
> B 4.3731225000 7.0882223000 8.3287819800
> B 4.2899058000 1.3146970000 0.4720613400
> B 8.4473442000 9.8268030000 6.7999613400
> B 0.0441558000 4.2560530000 12.1837386600
> B 4.2015942000 6.8854470000 5.8558386600
> B 4.7357095500 2.8098863000 2.4349759200
> B 8.0015404500 8.3316137000 8.7628759200
> B 0.4899595500 2.7608637000 10.2208240800
> B 3.7557904500 8.3806363000 3.8929240800
> B 6.1189749000 0.8066446000 2.0983316400
> B 6.6182751000 10.3348554000 8.4262316400
> B 1.8732249000 4.7641054000 10.5574683600
> B 2.3725251000 6.3773946000 4.2295683600
> B 7.7408514000 9.9850123000 2.0135377800
> B 4.9963986000 1.1564877000 8.3414377800
> B 3.4951014000 6.7272377000 10.6422622200
> B 0.7506486000 4.4142623000 4.3143622200
> B 7.1566362000 8.5878682000 0.0569511000
> B 5.5806138000 2.5536318000 6.3848511000
> B 2.9108862000 8.1243818000 12.5988489000
> B 1.3348638000 3.0171182000 6.2709489000
> Li 4.8240211500 9.5471513500 1.4921188200
> Li 7.9132288500 1.5943486500 7.8200188200
> Li 0.5782711500 7.1650986500 11.1636811800
> Li 3.6674788500 3.9764013500 4.8357811800
> Li 2.0379600000 9.2541299000 2.5336911600
> Li 2.2077900000 1.8873701000 8.8615911600
> Li 6.2837100000 7.4581201000 10.1221088400
> Li 6.4535400000 3.6833799000 3.7942088400
> K_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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