[Pw_forum] vc-relax problem
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Mar 16 22:02:47 CET 2016
Interlayer distances in layered materials are more often than not badly
described by plain GGA. Keep the layer-layer distance fixed if you really
want to use vc-relax (cell_dofree='2Dxy' should do that; no warranty)
Paolo
On Wed, Mar 16, 2016 at 9:03 PM, 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.
> ==========================
>
> 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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>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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