I have a query. nlvdw has been checked for both strongly and weakly bound materials. But, how much inaccurate the GGA is in comparison to nlvdw?
On Sun, 16 Feb 2020 at 22:06, Tran, Fabien <[email protected]> wrote: > In principle, the nlvdw module requires (much) more RAM than lapw0, lapw1, > etc. do. > > > ------------------------------ > *From:* Wien <[email protected]> on behalf of > shamik chakrabarti <[email protected]> > *Sent:* Sunday, February 16, 2020 5:31 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Error in nlvdw > > I am able to run GGA on the same structure & there is no problem of RAM in > that case. > > On Sun, 16 Feb 2020 at 21:56, Tran, Fabien <[email protected]> > wrote: > >> And if this was really a problem of RAM, then you need to use more >> computers in order to have more RAM in total. >> >> >> ------------------------------ >> *From:* Wien <[email protected]> on behalf of >> shamik chakrabarti <[email protected]> >> *Sent:* Sunday, February 16, 2020 5:21 PM >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] Error in nlvdw >> >> Dear Prof. Tran, >> >> Thank you so much for your reply. I got it. >> >> with regards, >> >> On Sun, 16 Feb 2020 at 21:48, Tran, Fabien <[email protected]> >> wrote: >> >>> The RAM of the computer was probably not sufficient and the job got >>> killed. For such large systems you need to do MPI parallel calculations by >>> adding a line "nlvdw:..." in the file .machines (see user's guide for >>> detail) and using option -p (runsp_lapw -p ...). You should also run the >>> other modules (lapw0, lapw1, lapw2) in parallel. >>> >>> Beside this, I will very soon (probably tomorrow) send to the mailing >>> list updated Fortran files for the nlvdw module. With these updates, MPI >>> calculations should be much faster. >>> F. Tran >>> >>> >>> ------------------------------ >>> *From:* Wien <[email protected]> on behalf of >>> shamik chakrabarti <[email protected]> >>> *Sent:* Sunday, February 16, 2020 4:50 PM >>> *To:* A Mailing list for WIEN2k users >>> *Subject:* Re: [Wien] Error in nlvdw >>> >>> Dear Sir, >>> >>> I am replying to each of queries as below; >>> >>> On Sun, 16 Feb 2020 at 20:35, Laurence Marks <[email protected]> >>> wrote: >>> >>>> It is probably impossible for anyone to help you with so little >>>> information, beyond guesses which may be wrong. >>>> >>>> 1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, >>>> :log ? >>>> >>> >>> * in .error file;* >>> Error in NLVDW >>> >>> in *.outputnlvdw* >>> >>> kernel type = 1 (M. Dion et al., PRL 92, 246401 (2004)) >>> parameter Z_ab of kernel = -1.88700000 >>> gmax = 25.0 >>> density cutoff rhoc = 0.300E+00 >>> the NL-vdW potential is calculated with gmax_pot = 10.0 >>> >>> n_max, m_max, p_max = 101 101 101 >>> ifft1, ifft2, ifft3 (for proc myid 0) = 203 203 203 >>> ifft1*ifft2*ifft3 (for proc myid 0) = 8365427 >>> Number of G-vectors (for proc myid 0) = 3099627 >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> % % >>> % You are using vdW-DF, which was implemented by the Thonhauser group. % >>> % Please cite the following two papers that made this development % >>> % possible and the two reviews that describe the various versions: % >>> % % >>> % T. Thonhauser et al., PRL 115, 136402 (2015). % >>> % T. Thonhauser et al., PRB 76, 125112 (2007). % >>> % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % >>> % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % >>> % % >>> % % >>> % If you are calculating the stress with vdW-DF, please also cite: % >>> % % >>> % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % >>> % % >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> >>> parameters of the kernel table: >>> Nq = 30, lambda = 0.111292E+01, q(1) = 0.100000E-04, q_cut = >>> 0.100000E+02 >>> Nr_points = 2000, r_max = 100.0 >>> q_mesh = >>> 0.00001000 0.05312929 0.11224701 0.17804050 >>> 0.25126365 0.33275542 0.42344952 0.52438515 >>> 0.63671875 0.76173753 0.90087384 1.05572188 >>> 1.22805595 1.41985071 1.63330352 1.87086022 >>> 2.13524270 2.42948008 2.75694394 3.12138629 >>> 3.52698255 3.97838044 4.48075151 5.03985262 >>> 5.66208887 6.35459089 7.12529230 7.98302412 >>> 8.93761444 10.00000000 >>> >>> * case.dayfile*: >>> >>> start (Sun Feb 16 20:49:03 IST 2020) with nlvdw (40/99 to go) >>> > nlvdw (20:49:03) 111.6u 0.8s 2:47.73 67.0% 0+0k 95536+32io 24pf+0w >>> error: command /usr/local/Wien2k/nlvdw nlvdw.def failed >>> >>> > stop error >>> >>> in *.log file*. >>> >>> Sun Feb 16 11:53:50 IST 2020>; (x_lapw) nn -f setrmt >>> Sun Feb 16 11:54:07 IST 2020>; (x) nn -up >>> Sun Feb 16 11:54:23 IST 2020>; (x) sgroup -up >>> Sun Feb 16 11:54:34 IST 2020>; (x) symmetry -up >>> Sun Feb 16 11:54:52 IST 2020>; (x) lstart -up >>> Sun Feb 16 11:55:32 IST 2020>; (x) kgen >>> Sun Feb 16 11:55:38 IST 2020>; (x) kgen -up >>> Sun Feb 16 11:55:47 IST 2020>; (x) dstart >>> Sun Feb 16 11:56:29 IST 2020>; (x) dstart -up >>> Sun Feb 16 11:56:58 IST 2020>; (x) dstart -dn >>> Sun Feb 16 12:00:37 IST 2020>; (x) optimize -up >>> Sun Feb 16 12:02:05 IST 2020>; (x) dstart -super -p >>> Sun Feb 16 12:02:24 IST 2020>; (x) dstart -super -up -p >>> Sun Feb 16 12:02:50 IST 2020>; (x) dstart -super -dn -p >>> Sun Feb 16 12:03:11 IST 2020>; (x) dstart -p -super >>> Sun Feb 16 12:03:31 IST 2020>; (x) clmaddsub >>> Sun Feb 16 12:03:33 IST 2020>; (x) dstart -up -p -super >>> Sun Feb 16 12:03:52 IST 2020>; (x) clmaddsub -up >>> Sun Feb 16 12:03:53 IST 2020>; (x) dstart -dn -p -super >>> Sun Feb 16 12:04:17 IST 2020>; (x) clmaddsub -dn >>> >; (runsp_lapw) options: -nlvdw -ec 0.0001 >>> Sun Feb 16 12:04:19 IST 2020>; (x) nlvdw >>> Sun Feb 16 20:44:14 IST 2020>; (x) dstart -super -p >>> Sun Feb 16 20:45:03 IST 2020>; (x) dstart -super -up -p >>> Sun Feb 16 20:45:51 IST 2020>; (x) dstart -super -dn -p >>> Sun Feb 16 20:46:40 IST 2020>; (x) dstart -p -super >>> Sun Feb 16 20:47:19 IST 2020>; (x) clmaddsub >>> Sun Feb 16 20:47:22 IST 2020>; (x) dstart -up -p -super >>> Sun Feb 16 20:48:08 IST 2020>; (x) clmaddsub -up >>> Sun Feb 16 20:48:11 IST 2020>; (x) dstart -dn -p -super >>> Sun Feb 16 20:48:59 IST 2020>; (x) clmaddsub -dn >>> >; (runsp_lapw) options: -nlvdw -ec 0.0001 >>> Sun Feb 16 20:49:03 IST 2020>; (x) nlvdw >>> >>> >>>> 2) What omp are you using? What mpi? >>>> >>> >>> OPENMP 201511 and Open MPI: 3.1.2 are used >>> >>> >>>> 3) What is the FFT size you are using, how much memory do you have? >>>> >>> >>> I am using 8 Gb Ram & I don't know how to check FFT size. >>> >>>> >>>> A guess; the FFT size is too large for your memory. >>>> >>> >>> with regards, >>> >>>> >>>> On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti < >>>> [email protected]> wrote: >>>> >>>>> Dear Wien2k users, >>>>> >>>>> I was trying to simulate structural >>>>> optimization of an Li-Sn alloy using nlvdw functional *rev-vdW-DF2. *I >>>>> have successfully used this functional for other simple structures like >>>>> SnS2. However, I have encountered an error in the first cycle as >>>>> "Error in NLVDW" this time. I have attached the struct file herewith this >>>>> mail. >>>>> >>>>> Looking forward to hearing from you. However, if any other >>>>> information is required, please let me know. Thanks in advance. >>>>> >>>>> with regards, >>>>> >>>>> -- >>>>> Dr. Shamik Chakrabarti >>>>> Research Fellow >>>>> Department of Physics >>>>> Indian Institute of Technology Patna >>>>> Bihta-801103 >>>>> Patna >>>>> Bihar, India >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> [email protected] >>>>> >>>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Ig_mCvVEvJfJ-x2HbGafYCKXEX823vt9q7rGg_WxL4o&s=KBNlt6LeHe6Q8zT5Lf4PLsu6ZsI8mSNzvmE9r2QuPZw&e= >>>>> SEARCH the MAILING-LIST at: >>>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Ig_mCvVEvJfJ-x2HbGafYCKXEX823vt9q7rGg_WxL4o&s=P6SDIOEVe-9DZ_PeReUPnF4fcDs81uasz7VNznz6BNE&e= >>>>> >>>> >>>> >>>> -- >>>> Professor Laurence Marks >>>> Department of Materials Science and Engineering >>>> Northwestern University >>>> www.numis.northwestern.edu >>>> Corrosion in 4D: www.numis.northwestern.edu/MURI >>>> Co-Editor, Acta Cryst A >>>> "Research is to see what everybody else has seen, and to think what >>>> nobody else has thought" >>>> Albert Szent-Gyorgi >>>> _______________________________________________ >>>> Wien mailing list >>>> [email protected] >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/[email protected]/index.html >>>> >>> >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
