Thank you. It will be fixed in the next release (coming really soon) Paolo
On Mon, Apr 25, 2016 at 12:20 PM, Marc Blanchard < [email protected]> wrote: > Dear Paolo Giannozzi, > > Your comment is correct. > > Recapitulating, one should change the subroutines symmatrix3 and > symtensor3 (both written in > the file PW/src/symme.f90) > 1) The first instruction in both routines is > IF (nsym == 1) RETURN > This should be changed (in both routines) with > IF (nsym > 1) THEN > 2) then, one should add the line > END IF > before the comment "Bring to cartesian axis" > > > To uncover the bug you might run the following example: Silicon bulk > in the hexagonal cell with six atoms slightly displaced to kill the > symmetries. > The pseudopotential is taken from the quantum-espresso database. > I report the input files I used for the pwscf and the phonon calculation: > > cat > input_pw <<EOF > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/', > prefix='si' > / > &system > ibrav= 4, celldm(1) =7.2, celldm(3)=2.44948974278317810d0, > nat= 6, ntyp= 1, ecutwfc =55 > / > &electrons > diagonalization='david', mixing_beta = 0.7, conv_thr=1.d-12, > / > / > ATOMIC_SPECIES > Si 28.085 Si.pw-mt_fhi.UPF > ATOMIC_POSITIONS {crystal} > Si 0.000100000000 0.000100000000 0.000100000000 > Si 0.000100000000 0.000000000000 0.250000000000 > Si 0.333333333333 0.666666666667 0.333333333333 > Si 0.333333333333 0.666666666667 0.583333333333 > Si 0.666666666667 0.333333333333 0.666666666667 > Si 0.666666666667 0.333333333333 0.916666666667 > K_POINTS {automatic} > 2 2 1 0 0 1 > EOF > > cat > input_ph <<EOF > phonons of si at Gamma > &inputph > prefix='si', > epsil=.true., > trans=.false., > lraman=.true., > amass(1)=28.0855, > outdir='$TMP_DIR/', > fildyn='si.dynG', > / > 0.0 0.0 0.0 > EOF > > > With the old version of the code (in which the bug is present) the Raman > tensor > associated to the first atom is: > Raman tensor (au^-1) in cartesian axis > > atom 1 > ( 0.013699086 -3.920153995 5.788324065 ) > ( -3.920153995 3.923226229 -2.896625782 ) > ( 5.788324065 -2.896625782 -0.003485967 ) > > ( -3.911816105 3.914537535 -2.896540201 ) > ( 3.914537535 0.014410663 5.790162015 ) > ( -2.896540201 5.790162015 0.023554646 ) > > ( 8.842144308 -4.420575437 -0.000769476 ) > ( -4.420575437 8.847405130 0.011191688 ) > ( -0.000769476 0.011191688 -31.777282604 ) > > > After correcting the bug it becomes: > Raman tensor (au^-1) in cartesian axis > > atom 1 > ( 0.013699086 -4.518694758 2.363073404 ) > ( -4.518694758 0.008662674 -0.001161423 ) > ( 2.363073404 -0.001161423 -0.000580994 ) > > ( -4.509066992 0.002636341 -0.001121079 ) > ( 0.002636341 4.548354141 2.362756055 ) > ( -0.001121079 2.362756055 0.004197656 ) > > ( 3.609790298 0.000234155 -0.000128246 ) > ( 0.000234155 3.612924305 0.002079798 ) > ( -0.000128246 0.002079798 -2.162170216 ) > > In order to verify that the second run is correct you can do > a third run in which the atomic positions are: > Si 0.000000000000 0.000000000000 0.000000000000 > Si 0.000000000000 0.000000000000 0.250000000000 > Si 0.333333333333 0.666666666667 0.333333333333 > Si 0.333333333333 0.666666666667 0.583333333333 > Si 0.666666666667 0.333333333333 0.666666666667 > Si 0.666666666667 0.333333333333 0.916666666667 > > By doing this, the system has now several symmetries and the bug does not > appear. > The Raman tensor in this case is: > Raman tensor (au^-1) in cartesian axis > > atom 1 > ( 0.000000000 -4.524263555 2.358129910 ) > ( -4.524263555 0.000000000 -0.000000000 ) > ( 2.358129910 -0.000000000 0.000000000 ) > > ( -4.524263555 0.000000000 0.000000000 ) > ( 0.000000000 4.524263555 2.358129910 ) > ( 0.000000000 2.358129910 -0.000000000 ) > > ( 3.592025004 0.000000000 0.000000000 ) > ( 0.000000000 3.592025004 0.000000000 ) > ( 0.000000000 0.000000000 -2.186618341 ) > > > Sincerely > > Marc Blanchard & Michele Lazzeri > > ___________________________ > Dr Marc Blanchard > Equipe de Minéralogie Environnementale > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie > (IMPMC) > UPMC - Sorbonne Universités > Tour 23 - Couloir 23/24 - 4e étage - Bureau 23 > Case courrier 115 > 4 place Jussieu > 75252 Paris Cedex 05 > Tel: +33 (0)1 44 27 98 22 > Fax: +33 (0)1 44 27 37 85 > http://www.impmc.upmc.fr/~blanchard/ > > Le 22 Apr 2016 à 11:45, Paolo Giannozzi a écrit : > > > > On Fri, Apr 22, 2016 at 11:02 AM, Marc Blanchard < > [email protected]> wrote: > >> >> To correct the bug: >> 1) The first instruction in both routines is >> IF (nsym == 1) RETURN >> This should be changed (in both routines) with >> IF (nsym >= 1) THEN >> > > "If (nsym > 1 THEN", I guess, or else the IF is completely useless. Could > you please point to a (simple!) example showing the bug? thank you > > Paolo > > 2) then, you should add the line > END IF > before the comment "Bring to cartesian axis" > > > Best regards > Marc Blanchard & Michele Lazzeri > > ___________________________ > Dr Marc Blanchard > Equipe de Minéralogie Environnementale > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie > (IMPMC) > UPMC - Sorbonne Universités > Tour 23 - Couloir 23/24 - 4e étage - Bureau 23 > Case courrier 115 > 4 place Jussieu > 75252 Paris Cedex 05 > Tel: +33 (0)1 44 27 98 22 > Fax: +33 (0)1 44 27 37 85 > http://www.impmc.upmc.fr/~blanchard/ > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > 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 > > > -- 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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