[Pw_forum] vc-relax problem
Hello, I am trying to do vc-relax calculations on Ti-doped In2O3 system and it contains 80 atoms. My doping concentration of Ti is about 12%. I just did the relax calculations for 6% doping concentration and it worked well. Now I would like to do vc-relax in order to get the change in lattice parameters. But vc-relax calculations for 12% Ti doping concentration is not converging at all after 100 iterations. I have attached my input file please have a look. Thanks and Regards, Manu Dr. Manu Hegde Postdoctoral Fellow Department of Chemistry University of Waterloo Waterloo, ON. inoti12.relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] vc-relax problem
Thanks Mostafa, I got it :-)
Regards
David Foster
Ph.D. Student of Chemistry
On Sun, 3/20/16, Mostafa Youssef wrote:
Subject: Re: [Pw_forum] vc-relax problem
To: "pw_forum@pwscf.org"
Date: Sunday, March 20, 2016, 1:10 AM
#yiv2696291800 P
{margin-top:0;margin-bottom:0;}
Dear
David,
In principle, starting from a 2D material and applying
vc_relax should end up with the 3D version of the material.
That is in the graphene case you should end up with graphite
upon complete convergence. I doubt that this
simulation is your intention here.
If you would like , instead, to study biaxial strain effect
on doped graphene, then simple manual changes of the a and b
of the supercell and relax calculation should do the
job.
Best Regards,
Mostafa
MIT
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Re: [Pw_forum] vc-relax problem
Dear David, In principle, starting from a 2D material and applying vc_relax should end up with the 3D version of the material. That is in the graphene case you should end up with graphite upon complete convergence. I doubt that this simulation is your intention here. If you would like , instead, to study biaxial strain effect on doped graphene, then simple manual changes of the a and b of the supercell and relax calculation should do the job. Best Regards, Mostafa MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] vc-relax problem
On 16 Mar 2016 9:19 p.m., "David Foster" 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 0.000786907900 > C 0.0634271391536306 0.1185672123378320 0.000798508200 > C 0.1972118104100160 0.1853479022359610 0.000841176200 > C 0.2640546796835970 0.1183863082006620 0.000901345100 > C 0.3969086810996360 0.1847817800592880 0.000953221600 > C 0.5956703644545790 0.1847899234385230 0.000953532300 > C 0.6620952820613830 0.1183858687084460 0.000899057500 > C 0.7959137330003590 0.1853435760570340 0.000838193900 > C 0.8629092298955131 0.1185585471602930 0.000796081900 > C -0.0035150546870443 0.3851557202317041 0.000794083600 > C 0.0631838589318034 0.3186049498829150 0.000779243400 > C 0.1964457156160120 0.3851562851338740 0.000793363900 > C 0.2632838872396650 0.3184362406096610 0.000832094100 > C 0.3962746887700520 0.3844348851829029 0.000847882100 > C 0.4633829529931270 0.3177351000329150 0.000904788800 > C 0.5966074788692490 0.3854315630482320 0.000845723800 > C 0.6621190897524240 0.3177365375096750 0.000908418400 > C 0.7959398316409772 0.3844368174251561 0.000850956000 > C 0.8629199294456980 0.3184362167353211 0.000833936600 > C -0.0035338673838872 0.5851396932290081 0.000806654600 > C 0.0631828018860480 0.5185244995082190 0.000793939500 > C 0.1964417765107390 0.5851050828686231 0.000801151900 > C 0.2631050290407810 0.5185229929166390 0.000790796700 > C 0.3964498615623250 0.5851408711536121 0.000801326800 > C 0.4631600273382970 0.5183053159798940 0.000812982700 > C 0.5962440563130300 0.5850417316123839 0.000799604800 > C 0.6630008615229410 0.5182306760627760 0.000804384900 > C 0.7965775260836450 0.5850387078390509 0.000803915100 > C 0.8629155401533460 0.5183093186011401 0.000819352600 > C -0.0033916823133423 0.7850662361778210 0.000799730600 > C 0.0634101234250425 0.7187980286682670 0.000821796400 > C 0.1971891482432570 0.7856552562612531 0.000857057700 > C 0.2632663498936130 0.7187701364726640 0.000850561800 > C 0.3962428547644810 0.7856593672924379 0.000852334500 > C 0.4631548736327530 0.7187974024545640 0.000814202600 > C 0.5962365218114650 0.7850664959157701 0.000790898300 > C 0.6630323786577090 0.7185060088037540 0.000774282400 > C 0.7964705953600870 0.7851503463114868 0.000775911400 > C 0.8632460667289600 0.7185087677298430 0.000779596400 > C -0.00340
[Pw_forum] vc-relax problem
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 0.000786907900 C 0.0634271391536306 0.1185672123378320 0.000798508200 C 0.1972118104100160 0.1853479022359610 0.000841176200 C 0.2640546796835970 0.1183863082006620 0.000901345100 C 0.3969086810996360 0.1847817800592880 0.000953221600 C 0.5956703644545790 0.1847899234385230 0.000953532300 C 0.6620952820613830 0.1183858687084460 0.000899057500 C 0.7959137330003590 0.1853435760570340 0.000838193900 C 0.8629092298955131 0.1185585471602930 0.000796081900 C -0.0035150546870443 0.3851557202317041 0.000794083600 C 0.0631838589318034 0.3186049498829150 0.000779243400 C 0.1964457156160120 0.3851562851338740 0.000793363900 C 0.2632838872396650 0.3184362406096610 0.000832094100 C 0.3962746887700520 0.3844348851829029 0.000847882100 C 0.4633829529931270 0.3177351000329150 0.000904788800 C 0.5966074788692490 0.3854315630482320 0.000845723800 C 0.6621190897524240 0.3177365375096750 0.000908418400 C 0.7959398316409772 0.3844368174251561 0.000850956000 C 0.8629199294456980 0.3184362167353211 0.000833936600 C -0.0035338673838872 0.5851396932290081 0.000806654600 C 0.0631828018860480 0.5185244995082190 0.000793939500 C 0.1964417765107390 0.5851050828686231 0.000801151900 C 0.2631050290407810 0.5185229929166390 0.000790796700 C 0.3964498615623250 0.5851408711536121 0.000801326800 C 0.4631600273382970 0.5183053159798940 0.000812982700 C 0.5962440563130300 0.5850417316123839 0.000799604800 C 0.6630008615229410 0.5182306760627760 0.000804384900 C 0.7965775260836450 0.5850387078390509 0.000803915100 C 0.8629155401533460 0.5183093186011401 0.000819352600 C -0.0033916823133423 0.7850662361778210 0.000799730600 C 0.0634101234250425 0.7187980286682670 0.000821796400 C 0.1971891482432570 0.7856552562612531 0.000857057700 C 0.2632663498936130 0.7187701364726640 0.000850561800 C 0.3962428547644810 0.7856593672924379 0.000852334500 C 0.4631548736327530 0.7187974024545640 0.000814202600 C 0.5962365218114650 0.7850664959157701 0.000790898300 C 0.6630323786577090 0.7185060088037540 0.000774282400 C 0.7964705953600870 0.7851503463114868 0.000775911400 C 0.8632460667289600 0.7185087677298430 0.000779596400 C -0.0034053781659958 0.9853764016728360 0.000785474400 C 0.0635533974119052 0.9187469611954919 0.000800327700 C 0.1962427491566600 0.9850440103004491 0.000848284600 C 0.2640035494748090 0.9195524304057730 0.000926691300 C 0.396828039731 0.9858822472737551 0.000984148100 C 0.4633106954544801 0.9195552131133050 0.000921406700 C 0.5965808827582050 0.985042
Re: [Pw_forum] vc-relax problem
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 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 0.000786907900 > C 0.0634271391536306 0.1185672123378320 0.000798508200 > C 0.1972118104100160 0.1853479022359610 0.000841176200 > C 0.2640546796835970 0.1183863082006620 0.000901345100 > C 0.3969086810996360 0.1847817800592880 0.000953221600 > C 0.5956703644545790 0.1847899234385230 0.000953532300 > C 0.6620952820613830 0.1183858687084460 0.000899057500 > C 0.7959137330003590 0.1853435760570340 0.000838193900 > C 0.8629092298955131 0.1185585471602930 0.000796081900 > C -0.0035150546870443 0.3851557202317041 0.000794083600 > C 0.0631838589318034 0.3186049498829150 0.000779243400 > C 0.1964457156160120 0.3851562851338740 0.000793363900 > C 0.2632838872396650 0.3184362406096610 0.000832094100 > C 0.3962746887700520 0.3844348851829029 0.000847882100 > C 0.4633829529931270 0.3177351000329150 0.000904788800 > C 0.5966074788692490 0.3854315630482320 0.000845723800 > C 0.6621190897524240 0.3177365375096750 0.000908418400 > C 0.7959398316409772 0.3844368174251561 0.000850956000 > C 0.8629199294456980 0.3184362167353211 0.000833936600 > C -0.0035338673838872 0.5851396932290081 0.000806654600 > C 0.0631828018860480 0.5185244995082190 0.000793939500 > C 0.1964417765107390 0.5851050828686231 0.000801151900 > C 0.2631050290407810 0.5185229929166390 0.000790796700 > C 0.3964498615623250 0.5851408711536121 0.000801326800 > C 0.4631600273382970 0.5183053159798940 0.000812982700 > C 0.5962440563130300 0.5850417316123839 0.000799604800 > C 0.6630008615229410 0.5182306760627760 0.000804384900 > C 0.7965775260836450 0.5850387078390509 0.000803915100 > C 0.8629155401533460 0.5183093186011401 0.000819352600 > C -0.0033916823133423 0.7850662361778210 0.000799730600 > C 0.0634101234250425 0.7187980286682670 0.000821796400 > C 0.1971891482432570 0.7856552562612531 0.000857057700 > C 0.2632663498936130 0.7187701364726640 0.000850561800 > C 0.3962428547644810 0.7856593672924379 0.000852334500 > C 0.4631548736327530 0.7187974024545640 0.000814202600 > C 0.5962365218114650 0.7850664959157701 0.000790898300 > C 0.6630323786577090 0.7185060088037540 0.000774282400 > C 0.7964705953600870 0.7851503463114868 0.000775911400 > C 0.8632460667289600 0.7185087677298430 0.00
Re: [Pw_forum] vc-relax problem
Thanks Lorenzo, it is not logical (especially, for a long time job) to evaluate this parameter by try and error. Is it a way to estimate it before the run? I think it is much better to use relax command + changing lattice size instead of vc-relax. How do you think? Regards David Foster Ph.D. Student of Chemistry On Wed, 3/16/16, Lorenzo Paulatto wrote: Subject: Re: [Pw_forum] vc-relax problem To: "PWSCF Forum" , "David Foster" Date: Wednesday, March 16, 2016, 11:58 PM On 16 Mar 2016 9:19 p.m., "David Foster" 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 0.000786907900 > C 0.0634271391536306 0.1185672123378320 0.000798508200 > C 0.1972118104100160 0.1853479022359610 0.000841176200 > C 0.2640546796835970 0.1183863082006620 0.000901345100 > C 0.3969086810996360 0.1847817800592880 0.000953221600 > C 0.5956703644545790 0.1847899234385230 0.000953532300 > C 0.6620952820613830 0.1183858687084460 0.000899057500 > C 0.7959137330003590 0.1853435760570340 0.000838193900 > C 0.8629092298955131 0.1185585471602930 0.000796081900 > C -0.0035150546870443 0.3851557202317041 0.000794083600 > C 0.0631838589318034 0.3186049498829150 0.000779243400 > C 0.1964457156160120 0.3851562851338740 0.000793363900 > C 0.2632838872396650 0.3184362406096610 0.000832094100 > C 0.3962746887700520 0.3844348851829029 0.000847882100 > C 0.4633829529931270 0.3177351000329150 0.000904788800 > C 0.5966074788692490 0.3854315630482320 0.000845723800 > C 0.6621190897524240 0.3177365375096750 0.000908418400 > C 0.7959398316409772 0.3844368174251561 0.000850956000 > C 0.8629199294456980 0.3184362167353211 0.000833936600 > C -0.0035338673838872 0.5851396932290081 0.000806654600 > C 0.0631828018860480 0.51852449
[Pw_forum] vc-relax problem when calculate lattice parameters
Dear MOHNISH First, thank you very much for your advices. The initial crystal structure were referenced to the experimental value. Using the vc-relax calculation is to find the structure with minimum energy for Raman frequencies calculation. Beside the change of the initial lattice parameter and atom position, is there another means to solve the case such as changing some threshold value? Best regards Wang - *Wang Di** The Crystal Lab,* *AnHui Institute of Optics and Fine Mechanics, *** *Chinese Academy of Sciences,** No350. , Shushanhu Road, Hefei, 230031, China**, E-mail: didi5158 @gmail.ocm** ,* - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100916/b0b45204/attachment-0001.htm
[Pw_forum] vc-relax problem when calculate lattice parameters
Dear Wang, To the best of my knowledge there is not any other way..But you can try increasing the smearing parameter.. This will help in convergence but I dont know whether it will solve your problem or not... On Thu, Sep 16, 2010 at 8:12 AM, Wang Di wrote: > Dear MOHNISH > > First, thank you very much for your advices. The initial crystal structure > were referenced to the experimental value. Using the vc-relax calculation is > to find the structure with minimum energy for Raman frequencies calculation. > Beside the change of the initial lattice parameter and atom position, is > there another means to solve the case such as changing some threshold value? > > Best regards > Wang > > > - > *Wang Di** > The Crystal Lab,* > *AnHui Institute of Optics and Fine Mechanics, *** > *Chinese Academy of Sciences,** > No350. , Shushanhu Road, Hefei, 230031, China**, > E-mail: didi5158 @gmail.ocm** ,* > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA +919235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100916/56937243/attachment.htm
[Pw_forum] vc-relax problem when calculate lattice parameters
Hello all: i wish to calculate the Raman spectra of the crystal with espresso 4.1.1 package. However, the calculated frequencies included negative value. According to the pwscf manual, the unstable structure or the bad scf calculation cause the negative value, I know the structure of the material is stable below the melt point, so I perform the relax of the atom position, and change difference PP (GGA, LDA) to test. Unlucky, the changes still exist the negative frequencies and the calculated frequencies different from the experimental value totally. recently, according to some references about the Raman spectra calculation with espresso, the optimization of lattice parameters is needed, I performing vc-relax calculation, but the job stop with the error that %% from scale_h : error # 1 Not enough space allocated for radial FFT: try restarting with a larger cell_factor. %% according previous questions in mail list, the error means the G value change too much. From the out file, the first step scf calculation, the total force was so small -- Total force = 0.27 Total SCF correction = 0.04 SCF correction compared to forces is too large, reduce conv_thr entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P=-3539.67 -0.02405899 0. 0. -3539.20 0.00 0.00 0. -0.02405899 0. 0.00 -3539.20 0.00 0. 0. -0.02406857 0.00 0.00 -3540.61 BFGS Geometry Optimization number of scf cycles= 1 number of bfgs steps= 0 enthalpy new=-573.6572611922 Ry new trust radius= 0.20 bohr new conv_thr=1.0E-10 Ry new unit-cell volume = 1258.11889 a.u.^3 ( 186.43398 Ang^3 ) CELL_PARAMETERS (alat) 0.963490012 0.0 0.0 -0.481745006 0.834406827 0.0 0.0 0.0 1.854979314 --- the bfge calculation go on in 3 step and stop with the above error. the input file: - &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/lustre/AIOFM/gxgu/workLCAF/temp/' , wfcdir = '/lustre/AIOFM/gxgu/workLCAF/wftemp/' , pseudo_dir = '/home/AIOFM/gxgu/work/NCPP/' , prefix = 'LCAF' , etot_conv_thr = 1.0D-7 , forc_conv_thr = 1.0D-6 , nstep = 100 , tstress = .true. , tprnfor = .true. , dipfield = .true. , / &SYSTEM ibrav = 4, celldm(1) = 9.4490, celldm(3) = 1.9253, nat = 18, ntyp = 4, ecutwfc = 30 , ecutrho = 120 , nosym = .true. , / &ELECTRONS electron_maxstep = 100, conv_thr = 1.0D-10 , / &IONs ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , / ATOMIC_SPECIES Li6.94100 03-Li.LDA.fhi.UPF Al 26.98154 13-Al.LDA.fhi.UPF Ca 40.07800 20-Ca.LDA.fhi.UPF F 18.99840 09-F.LDA.fhi.UPF ATOMIC_POSITIONS crystal Li 0.30.70.25000 Li 0.70.30.75000 F 0.3755956710.0084557460.142528376 F 0.9915442540.3671399250.142528376 F 0.6328600750.6244043290.142528376 F 0.9915442540.6244043290.357471624 F 0.6328600750.0084557460.357471624 F 0.3755956710.3671399250.357471624 F 0.6244043290.9915442540.857471624 F 0.0084557460.6328600750.857471624 F 0.3671399250.3755956710.857471624 F 0.0084557460.3755956710.642528376 F 0.3671399250.9
[Pw_forum] vc-relax problem when calculate lattice parameters
Dear Wang, This is a common error when you are very far from equilibrium. Start with the experimental value of the lattice parameter. Or you can take the lattice parameter from the point where the calculation crashes, this may also work(but might fail when you are very far from equilibrium). And next time please mention your affiliation. On Wed, Sep 15, 2010 at 8:35 AM, Wang Di wrote: > Hello all: > i wish to calculate the Raman spectra of the crystal with espresso 4.1.1 > package. However, the calculated frequencies included negative value. > According to the pwscf manual, the unstable structure or the bad scf > calculation cause the negative value, I know the structure of the material > is stable below the melt point, so I perform the relax of the atom position, > and change difference PP (GGA, LDA) to test. Unlucky, the changes still > exist the negative frequencies and the calculated frequencies different from > the experimental value totally. recently, according to some references > about the Raman spectra calculation with espresso, the optimization of > lattice parameters is needed, I performing vc-relax calculation, but the job > stop with the error that > > > %% > from scale_h : error # 1 > Not enough space allocated for radial FFT: try restarting with a > larger cell_factor. > > > %% > > according previous questions in mail list, the error means the G value > change too much. From the out file, the first step scf calculation, the > total force was so small > > > -- > Total force = 0.27 Total SCF correction = 0.04 > SCF correction compared to forces is too large, reduce conv_thr > > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) > P=-3539.67 > -0.02405899 0. 0. -3539.20 0.00 0.00 >0. -0.02405899 0. 0.00 -3539.20 0.00 >0. 0. -0.02406857 0.00 0.00 -3540.61 > > > BFGS Geometry Optimization > > number of scf cycles= 1 > number of bfgs steps= 0 > > enthalpy new=-573.6572611922 Ry > > new trust radius= 0.20 bohr > new conv_thr=1.0E-10 Ry > > new unit-cell volume = 1258.11889 a.u.^3 ( 186.43398 Ang^3 ) > > CELL_PARAMETERS (alat) >0.963490012 0.0 0.0 > -0.481745006 0.834406827 0.0 >0.0 0.0 1.854979314 > > --- > > the bfge calculation go on in 3 step and stop with the above error. the > input file: > > > - > &CONTROL > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/lustre/AIOFM/gxgu/workLCAF/temp/' , > wfcdir = '/lustre/AIOFM/gxgu/workLCAF/wftemp/' , > pseudo_dir = '/home/AIOFM/gxgu/work/NCPP/' , > prefix = 'LCAF' , >etot_conv_thr = 1.0D-7 , >forc_conv_thr = 1.0D-6 , >nstep = 100 , > tstress = .true. , > tprnfor = .true. , > dipfield = .true. , > / > &SYSTEM >ibrav = 4, >celldm(1) = 9.4490, >celldm(3) = 1.9253, > nat = 18, > ntyp = 4, > ecutwfc = 30 , > ecutrho = 120 , >nosym = .true. , > / > &ELECTRONS > electron_maxstep = 100, > conv_thr = 1.0D-10 , > / > &IONs > ion_dynamics = 'bfgs' , > / > &CELL >cell_dynamics = 'bfgs' , > / > ATOMIC_SPECIES >Li6.94100 03-Li.LDA.fhi.UPF >Al 26.98154 13-Al.LDA.fhi.UPF >Ca 40.07800 20-Ca.LDA.fhi.UPF > F 18.99840 09-F.LDA.fhi.UPF > ATOMIC_POSITIONS crystal >Li 0.30.70.25000 >
