[Pw_forum] vc-relax problem
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Wed Mar 16 21:28:41 CET 2016
On 16 Mar 2016 9:19 p.m., "David Foster" <davidfoster751 at yahoo.com> wrote:
>
> Dear Users and Developers,
> I have constructed supercell of N-doped Graphene and then somewhat
enlarged its lattice parameres a and b (and of course a is equal to b).
However, it finished with following issue:
>
> ======================
> Error in routine scale_h (1):
> Not enough space allocated for radial FFT: try restarting with a
larger cell_factor.
> ==========================
Just do that.. Cell_factor is an input parameter. However I'm not sure that
vc relax, or the stress calculation is reliable and we'll defined if your
cell is charged (how do you dope it?)
HTH,
Lorenzo
>
> This is my input:
>
>
> ==========================================================
> &CONTROL
> title = 'graph55'
> calculation = 'vc-relax'
> restart_mode = 'from_scratch'
> outdir = './graph55',
> pseudo_dir = './'
> prefix = 'graph55'
> disk_io = 'default'
> verbosity = 'default'
> etot_conv_thr=1.0D-7
> forc_conv_thr=1.0D-4
> nstep=1000
> /
> &SYSTEM
> ibrav = 4
> nat = 50
> celldm(1)=23.489294
> celldm(3)=1.206758
> ntyp = 2
> ecutwfc = 50
> ecutrho = 400
> starting_magnetization(1)=0.0
> starting_magnetization(2)=0.5
> nspin=2
> occupations='smearing'
> degauss=0.001
> smearing='mv'
> nbnd=480
>
> /
> &ELECTRONS
> electron_maxstep = 1000
> conv_thr = 1.0D-8
> mixing_mode = 'plain'
> mixing_beta = 0.6
> mixing_ndim = 15
> diagonalization = 'david'
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
> &CELL
> cell_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
> C 12.0107 C.revpbe-n-kjpaw_psl.1.0.0.UPF
> N 14.0067 N.revpbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> C -0.0035332843482924 0.1851606795737290 0.0007869079000000
> C 0.0634271391536306 0.1185672123378320 0.0007985082000000
> C 0.1972118104100160 0.1853479022359610 0.0008411762000000
> C 0.2640546796835970 0.1183863082006620 0.0009013451000000
> C 0.3969086810996360 0.1847817800592880 0.0009532216000000
> C 0.5956703644545790 0.1847899234385230 0.0009535323000000
> C 0.6620952820613830 0.1183858687084460 0.0008990575000000
> C 0.7959137330003590 0.1853435760570340 0.0008381939000000
> C 0.8629092298955131 0.1185585471602930 0.0007960819000000
> C -0.0035150546870443 0.3851557202317041 0.0007940836000000
> C 0.0631838589318034 0.3186049498829150 0.0007792434000000
> C 0.1964457156160120 0.3851562851338740 0.0007933639000000
> C 0.2632838872396650 0.3184362406096610 0.0008320941000000
> C 0.3962746887700520 0.3844348851829029 0.0008478821000000
> C 0.4633829529931270 0.3177351000329150 0.0009047888000000
> C 0.5966074788692490 0.3854315630482320 0.0008457238000000
> C 0.6621190897524240 0.3177365375096750 0.0009084184000000
> C 0.7959398316409772 0.3844368174251561 0.0008509560000000
> C 0.8629199294456980 0.3184362167353211 0.0008339366000000
> C -0.0035338673838872 0.5851396932290081 0.0008066546000000
> C 0.0631828018860480 0.5185244995082190 0.0007939395000000
> C 0.1964417765107390 0.5851050828686231 0.0008011519000000
> C 0.2631050290407810 0.5185229929166390 0.0007907967000000
> C 0.3964498615623250 0.5851408711536121 0.0008013268000000
> C 0.4631600273382970 0.5183053159798940 0.0008129827000000
> C 0.5962440563130300 0.5850417316123839 0.0007996048000000
> C 0.6630008615229410 0.5182306760627760 0.0008043849000000
> C 0.7965775260836450 0.5850387078390509 0.0008039151000000
> C 0.8629155401533460 0.5183093186011401 0.0008193526000000
> C -0.0033916823133423 0.7850662361778210 0.0007997306000000
> C 0.0634101234250425 0.7187980286682670 0.0008217964000000
> C 0.1971891482432570 0.7856552562612531 0.0008570577000000
> C 0.2632663498936130 0.7187701364726640 0.0008505618000000
> C 0.3962428547644810 0.7856593672924379 0.0008523345000000
> C 0.4631548736327530 0.7187974024545640 0.0008142026000000
> C 0.5962365218114650 0.7850664959157701 0.0007908983000000
> C 0.6630323786577090 0.7185060088037540 0.0007742824000000
> C 0.7964705953600870 0.7851503463114868 0.0007759114000000
> C 0.8632460667289600 0.7185087677298430 0.0007795964000000
> C -0.0034053781659958 0.9853764016728360 0.0007854744000000
> C 0.0635533974119052 0.9187469611954919 0.0008003277000000
> C 0.1962427491566600 0.9850440103004491 0.0008482846000000
> C 0.2640035494748090 0.9195524304057730 0.0009266913000000
> C 0.3968289999039731 0.9858822472737551 0.0009841481000000
> C 0.4633106954544801 0.9195552131133050 0.0009214067000000
> C 0.5965808827582050 0.9850424408181000 0.0008394477000000
> C 0.6629579286767470 0.9187453484234860 0.0007918820000000
> C 0.7965538253125150 0.9853722213410399 0.0007802641000000
> C 0.8632342863818040 0.9186931763034320 0.0007636222000000
> N 0.4631246241068560 0.1185000696135500 0.0009700199000000
> K_POINTS automatic
> 4 4 1 0 0 0
>
> =====================================================
>
> It seems it is better not to use vc-relax, and instead use relax+changing
volume by hand :-)
> Anybody can help to solve this problem?
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
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