[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

ue, Apr 26, 2011 at 7:33 AM, Lorenzo Paulatto wrote: > On Tue, 26 Apr 2011 14:29:23 +0200, Laurence Marks > wrote: >> A personal opinion: saturating "bonds" with hydrogen is bad science, >> just as "fixing atoms" is also bad science. These are relics of the &g

[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

> Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evansto

[Pw_forum] new bfgs: strange behavior doing vc-relax

[Pw_forum] new bfgs: strange behavior doing vc-relax

int > calculation. > > -- > Best regards, Max Popov > Ph.D. student > Materials center Leoben (MCL), Leoben, Austria. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum &g

[Pw_forum] Dielectric Band Structure

Is this currently in the distribution? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web

[Pw_forum] One minor bug, one not minor and two questions

Type: configure.ac:306 (not 30). On Wed, Apr 13, 2011 at 8:32 AM, Laurence Marks wrote: > Agreed. One could (maybe) write a macro for this but it would be way > too specialized. Just removing the over-ride should enable the user to > specify it; most cluster sysadmins should have this

[Pw_forum] One minor bug, one not minor and two questions

55 AM, Paolo Giannozzi wrote: > On Sun, 2011-04-10 at 16:13 -0500, Laurence Marks wrote: > >> Another quick one: line 1766 of install/configure.ac nulls out >> scalapack_libs and the lines below look like they are special tests, >> which seems to be inconsistent with line

[Pw_forum] total energy

H, error from Exc & Vxc, more than 0.01 eV per atom. On Apr 13, 2011 2:47 AM, "Stefano de Gironcoli" wrote: > I don't think you'll need so many digits... > anyhow if you add a few digits in the output and you tighten the > conv_thr to less than 1.d-10 > the numbers you'll get should be sel

[Pw_forum] One minor bug, one not minor and two questions

ot; wrote: > It has been there for some time, didn't seem to have any relevant effect. > do you have evidence of the contrary? > stefano > > On 04/11/2011 05:25 PM, Laurence Marks wrote: >> Thanks. >> >> Another question if I may. From the looks of PW/mix_rho.

[Pw_forum] One minor bug, one not minor and two questions

AM, Laurence Marks wrote: > Thanks. > > Another question if I may. From the looks of PW/mix_rho.f90 you do not > use the weights in the Johnson paper, just a straight inverse of > betamix (what would be called Y^T Y in the optimization literature) at > lines 289-295? Hav

[Pw_forum] One minor bug, one not minor and two questions

during the scf iterations -- is it used elsewhere? On Mon, Apr 11, 2011 at 5:12 AM, Stefano de Gironcoli wrote: > in my previous ?post > > reminder -> remainder > > stefano > > On 04/11/2011 11:57 AM, Stefano de Gironcoli wrote: >> dear Laurence Marks >> >

[Pw_forum] One minor bug, one not minor and two questions

For completeness, added proper comments. On Sun, Apr 10, 2011 at 4:13 PM, Laurence Marks wrote: > A very minor bug that you probably known: some of the routines in > S3DE/iotk/src have lines such as "# 1 "iotk_write_interf.spp" ". Most > sensible preprocessors wi

[Pw_forum] One minor bug, one not minor and two questions

oblems I might want to do some.) -- Professor Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwe