[QE-users] Too many bands are not converged
Lorenzo Paulatto
lorenzo.paulatto at sorbonne-universite.fr
Tue Feb 9 09:25:43 CET 2021
In versions of QE before 6.7 the thereshold for diagonalization of nscf calculations can be too tight. Try to set it by hand by setting diago_thr_init t osome reasonable value, like 1e-7. Also, don't use 'cg' diagonalization unless energy is free in your country (you can try new algorithms like ppcg if you want, may be faster for nscf).
regards
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - http://sf.net/p/d3q
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
On Feb 8 2021, at 10:48 pm, Reem Abdel-Kader Ibrahim <rai11 at fayoum.edu.eg> wrote:
> Dear users,
> I am working on doping graphene nanomesh with scandium. I did scf calculation and it did well. Then I ran nscf, but always got an error message: "Too many bands are not converged". I have tried to increase ecutwfc from 45 to 80 , but got the same error. Also, I have tried to decrease conv_thr to 1.0e-9, but the same error. However, I was working with the graphene nanomesh without Sc atom, and the scf and nscf calculations were doing well.
>
>
> The input files are following:
> scf.in (http://scf.in):
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> pseudo_dir = '/psudo' ,
> outdir = '/tmp',
> prefix= 'gn.sc (http://gn.sc)',
> tstress = .true. ,
> tprnfor = .true. ,
> forc_conv_thr = 1.00e-03,
> wf_collect=.true.,
> nstep = 200,
> max_seconds = 65000 ,
>
> verbosity = 'high' ,
>
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 27.89615,
> nat = 72,
> ntyp = 3,
> nspin=2,
> starting_magnetization(1)= 0.5,
>
> ecutwfc = 60.0 ,
> ecutrho = 600.0 ,
> nbnd = 280,
> occupations = 'smearing' ,
> degauss = 0.002 ,
> smearing = 'fermi-dirac' ,
> /
> &ELECTRONS
> conv_thr = 1.0e-8 ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.2 ,
> diagonalization = 'david' ,
>
> /
> &IONS
> ion_dynamics = 'damp',
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
>
> /
> CELL_PARAMETERS
> 0.8660254037844386 -0.5 0.000000000
> 0.8660254037844386 0.5 0.000000000
> 0.000000000 0.000000000 1.05
>
> ATOMIC_SPECIES
> Sc 44.955912 Sc.pbe-spn-rrkjus_psl.1.0.0.UPF
> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS (angstrom)
> Sc 0.075617968 0.289821895 0.000000000
> C 1.841864350 -0.074257015 0.000000000
> C 2.250599961 -1.349110971 0.000000000
> C 2.237722708 1.230253072 0.000000000
> C 3.644501279 -1.310104833 0.000000000
> C 3.654938628 1.234205490 0.000000000
> C 4.292823115 -2.522125909 0.000000000
> C 4.298370551 -0.036748469 0.000000000
> C 4.352481848 2.435357814 0.000000000
> C 5.666428775 -2.501473702 0.000000000
> C 5.678351741 -0.026836419 0.000000000
> C 5.744806594 2.446140468 0.000000000
> C 6.284959790 -3.754026165 0.000000000
> C 6.337305147 -1.264814968 0.000000000
> C 6.373876062 1.200778014 0.000000000
> C 6.444521895 3.681593179 0.000000000
> C 7.641960373 -3.764685380 0.000000000
> C 7.705064112 -1.376983277 0.000000000
> C 7.743671548 1.302833282 0.000000000
> C 7.842694656 3.716345229 0.000000000
> C 8.399892462 -4.905935272 0.000000000
> C 8.259090301 -2.562973836 0.000000000
> C 8.418611467 2.442431045 0.000000000
> C 8.502099913 4.963849208 0.000000000
> C 9.787113573 -4.746312031 0.000000000
> C 9.900308327 5.039375902 0.000000000
> C 10.504273974 -5.938831678 0.000000000
> C 10.626663250 -3.602955133 0.000000000
> C 10.639641789 3.891306250 0.000000000
> C 10.653815005 6.207682579 0.000000000
> C 11.807843603 -5.601366538 0.000000000
> C 12.026935106 5.950104801 0.000000000
> C 11.974061635 -3.492126259 0.000000000
> C 11.955901485 3.683070230 0.000000000
> C 12.776605263 -4.653156326 0.000000000
> C 12.791049186 4.804715812 0.000000000
> C 14.253877780 -4.929524766 0.000000000
> C 14.439416299 -2.565560929 0.000000000
> C 14.352077852 2.473824980 0.000000000
> C 14.247549453 4.868093756 0.000000000
> C 15.051611979 -3.787191507 0.000000000
> C 14.980878190 3.693850665 0.000000000
> C 15.063066205 -1.404019808 0.000000000
> C 14.957437538 1.296267303 0.000000000
> C 16.443735927 -3.737300312 0.000000000
> C 16.436049694 -1.289010591 0.000000000
> C 16.346270483 1.168826636 0.000000000
> C 16.371457768 3.645270147 0.000000000
> C 17.126378915 -2.504168042 0.000000000
> C 17.081809145 -0.041251226 0.000000000
> C 17.022902888 2.396219081 0.000000000
> C 18.530591563 -2.476222874 0.000000000
> C 18.419565958 2.392848872 0.000000000
> C 18.473973168 -0.026645424 0.000000000
> C 19.193815533 -1.239724815 0.000000000
> C 19.157362299 1.203025712 0.000000000
> C 20.603612002 -1.210523499 0.000000000
> C 20.570744041 1.229762388 0.000000000
> C 21.324504163 0.026242481 0.000000000
> C 22.724016305 0.100687092 0.000000000
> H 12.169490038 -2.430178108 0.000000000
> H 13.414233784 -2.458009102 0.000000000
> H 13.317389513 2.376349652 0.000000000
> H 9.271593348 -2.478217927 0.000000000
> H 14.368433407 -0.627056947 0.000000000
> H 14.197939450 0.566359179 0.000000000
> H 10.401649916 -2.568600783 0.000000000
> H 8.467678881 -0.659843339 0.000000000
> H 8.437925451 0.526289432 0.000000000
> H 9.420142990 2.103789638 0.000000000
> H 10.160696653 2.984838860 0.000000000
> H 12.093674315 2.619954299 0.000000000
> K_POINTS automatic
> 12 12 1 0 0 0
>
>
> nscf.in (http://nscf.in)
> &CONTROL
> calculation = 'nscf' ,
> restart_mode = 'from_scratch' ,
> pseudo_dir = '/psudo' ,
> outdir = '/tmp',
> prefix= 'gn.sc (http://gn.sc)',
> tstress = .true. ,
> tprnfor = .true. ,
> forc_conv_thr = 1.00e-03,
> wf_collect=.true.,
> nstep = 200,
> max_seconds = 65000 ,
> disk_io = 'high' ,
> verbosity = 'high' ,
>
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 27.89615,
> nat = 72,
> ntyp = 3,
> nspin=2,
> starting_magnetization(1)= 0.5,
>
> ecutwfc = 60.0 ,
> ecutrho = 600.0 ,
> nbnd = 300,
> occupations = 'tetrahedra' ,
>
>
> /
> &ELECTRONS
> conv_thr = 1.0e-8 ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.2 ,
> diagonalization = 'cg' ,
>
> /
> &IONS
> ion_dynamics = 'damp',
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
>
> /
> CELL_PARAMETERS
> 0.8660254037844386 -0.5 0.000000000
> 0.8660254037844386 0.5 0.000000000
> 0.000000000 0.000000000 1.05
>
> ATOMIC_SPECIES
> Sc 44.955912 Sc.pbe-spn-rrkjus_psl.1.0.0.UPF
> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS (angstrom)
> Sc 0.075617968 0.289821895 0.000000000
> C 1.841864350 -0.074257015 0.000000000
> C 2.250599961 -1.349110971 0.000000000
> C 2.237722708 1.230253072 0.000000000
> C 3.644501279 -1.310104833 0.000000000
> C 3.654938628 1.234205490 0.000000000
> C 4.292823115 -2.522125909 0.000000000
> C 4.298370551 -0.036748469 0.000000000
> C 4.352481848 2.435357814 0.000000000
> C 5.666428775 -2.501473702 0.000000000
> C 5.678351741 -0.026836419 0.000000000
> C 5.744806594 2.446140468 0.000000000
> C 6.284959790 -3.754026165 0.000000000
> C 6.337305147 -1.264814968 0.000000000
> C 6.373876062 1.200778014 0.000000000
> C 6.444521895 3.681593179 0.000000000
> C 7.641960373 -3.764685380 0.000000000
> C 7.705064112 -1.376983277 0.000000000
> C 7.743671548 1.302833282 0.000000000
> C 7.842694656 3.716345229 0.000000000
> C 8.399892462 -4.905935272 0.000000000
> C 8.259090301 -2.562973836 0.000000000
> C 8.418611467 2.442431045 0.000000000
> C 8.502099913 4.963849208 0.000000000
> C 9.787113573 -4.746312031 0.000000000
> C 9.900308327 5.039375902 0.000000000
> C 10.504273974 -5.938831678 0.000000000
> C 10.626663250 -3.602955133 0.000000000
> C 10.639641789 3.891306250 0.000000000
> C 10.653815005 6.207682579 0.000000000
> C 11.807843603 -5.601366538 0.000000000
> C 12.026935106 5.950104801 0.000000000
> C 11.974061635 -3.492126259 0.000000000
> C 11.955901485 3.683070230 0.000000000
> C 12.776605263 -4.653156326 0.000000000
> C 12.791049186 4.804715812 0.000000000
> C 14.253877780 -4.929524766 0.000000000
> C 14.439416299 -2.565560929 0.000000000
> C 14.352077852 2.473824980 0.000000000
> C 14.247549453 4.868093756 0.000000000
> C 15.051611979 -3.787191507 0.000000000
> C 14.980878190 3.693850665 0.000000000
> C 15.063066205 -1.404019808 0.000000000
> C 14.957437538 1.296267303 0.000000000
> C 16.443735927 -3.737300312 0.000000000
> C 16.436049694 -1.289010591 0.000000000
> C 16.346270483 1.168826636 0.000000000
> C 16.371457768 3.645270147 0.000000000
> C 17.126378915 -2.504168042 0.000000000
> C 17.081809145 -0.041251226 0.000000000
> C 17.022902888 2.396219081 0.000000000
> C 18.530591563 -2.476222874 0.000000000
> C 18.419565958 2.392848872 0.000000000
> C 18.473973168 -0.026645424 0.000000000
> C 19.193815533 -1.239724815 0.000000000
> C 19.157362299 1.203025712 0.000000000
> C 20.603612002 -1.210523499 0.000000000
> C 20.570744041 1.229762388 0.000000000
> C 21.324504163 0.026242481 0.000000000
> C 22.724016305 0.100687092 0.000000000
> H 12.169490038 -2.430178108 0.000000000
> H 13.414233784 -2.458009102 0.000000000
> H 13.317389513 2.376349652 0.000000000
> H 9.271593348 -2.478217927 0.000000000
> H 14.368433407 -0.627056947 0.000000000
> H 14.197939450 0.566359179 0.000000000
> H 10.401649916 -2.568600783 0.000000000
> H 8.467678881 -0.659843339 0.000000000
> H 8.437925451 0.526289432 0.000000000
> H 9.420142990 2.103789638 0.000000000
> H 10.160696653 2.984838860 0.000000000
> H 12.093674315 2.619954299 0.000000000
> K_POINTS automatic
> 24 24 1 0 0 0
>
>
> ,can anyone help me with this issue?
>
> Regards,
> Reem
>
>
> _______________________________________________
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