<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div><div><div><div><div>Dear Dr. Gupta,<br><br></div> As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces".<br></div> As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago).<br></div> Are you using the last version of Wien2k ?<br></div> All the best,<br></div> Luis<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-06-14 9:59 GMT-03:00 GOUTAM KUMAR GUPTA <span dir="ltr"><<a href="mailto:pg201381002@iitj.ac.in" target="_blank">pg201381002@iitj.ac.in</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Blaha<br><br></div>yes ,We got total forces at the end of scf files. in all four (1,2,3,4.scf) cases similar as is given below<br><div><div><br><br> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>:FGL001: 1.ATOM 1.990164939 -2.355025345 -65.852619662 partial forces<br>:FGL002: 2.ATOM 1.657758789 -1.528141986 -64.563203275 partial forces<br>:FGL003: 3.ATOM 2.013110308 -1.951678770 -64.915794333 partial forces<br>:FGL004: 4.ATOM 2.451424441 -3.530262985 -64.201093381 partial forces<br>:FGL005: 5.ATOM 2.294023235 -2.328282552 -66.121235468 partial forces<br>:FGL006: 6.ATOM 2.281756255 -2.503371769 -65.852014480 partial forces<br>:FGL007: 7.ATOM 2.483043895 -2.268896721 -65.759165770 partial forces<br>:FGL008: 8.ATOM 2.251816983 -2.203155260 -65.936127413 partial forces<br>:FGL009: 9.ATOM -3.052289087 2.939861042 -66.094300563 partial forces<br>:FGL010: 10.ATOM -0.599014079 3.263575430 -65.959690814 partial forces<br>:FGL011: 11.ATOM -3.223069731 0.791636940 -66.022929979 partial forces<br>:FGL012: 12.ATOM -2.242891255 2.324666166 -65.733212483 partial forces<br>:FGL013: 13.ATOM -2.199401257 2.094741650 -65.160993875 partial forces<br>:FGL014: 14.ATOM -2.473559698 2.305400782 -66.496348972 partial forces<br>:FGL015: 15.ATOM -2.302700322 2.579912628 -65.824566358 partial forces<br>:FGL016: 16.ATOM -2.250917678 2.324730213 -65.670671242 partial forces<br>:FGL017: 17.ATOM 0.214944844 -0.284376783 -15.836377639 partial forces<br>:FGL018: 18.ATOM 0.297510232 -0.303509473 -14.441741135 partial forces<br>:FGL019: 19.ATOM 0.293112648 -0.291986071 -14.422855669 partial forces<br>:FGL020: 20.ATOM 0.281616807 -0.261084822 -14.465997554 partial forces<br>:FGL021: 21.ATOM 0.271838320 -0.285211390 -14.327164373 partial forces<br>:FGL022: 22.ATOM 0.305299216 -0.276612467 -14.366359346 partial forces<br>:FGL023: 23.ATOM 0.265761316 -0.302861429 -14.401710048 partial forces<br>:FGL024: 24.ATOM 0.291894876 -0.275752692 -14.331712080 partial forces<br>:FGL025: 25.ATOM -0.265260467 0.279435202 -14.331092051 partial forces<br>:FGL026: 26.ATOM -0.330767287 0.255016650 -14.313112143 partial forces<br>:FGL027: 27.ATOM -0.253125457 0.320850994 -14.322299591 partial forces<br>:FGL028: 28.ATOM -0.296503620 0.285197097 -14.390960216 partial forces<br>:FGL029: 29.ATOM -0.398359429 0.434231849 -14.354896890 partial forces<br>:FGL030: 30.ATOM -2.507166788 -0.842105453 -15.130272087 partial forces<br>:FGL031: 31.ATOM 0.223976324 1.244921444 -14.738357888 partial forces<br>:FGL032: 32.ATOM -0.277295252 0.286440989 -14.423164962 partial forces<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>~<br>(END) <br><br><br><br></div><div>Thanks<br></div><div><br></div></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">phonopy (and I) has asked you if at the end of the file 2.scf there are lines (for all atoms) with<br>
<br>
:FGL0xx ...... total<br>
<br>
where xx referes to atom-numbers.<br>
<br>
Yes or no ?<div><div><br>
<br>
On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Sir,<br>
<br>
We are using the wurzite (structure) of ZnS.<br>
I know that phonopy want primitive cell so i choose the P cell only.<br>
Yes, we have mailed the infromation which the phonopy print after the<br>
last command line<br>
that is<br>
mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf<br>
_<br>
<br>
_ __ | |__ ___ _ __ ___ _ __ _ _<br>
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |<br>
| |_) | | | | (_) | | | | (_) || |_) | |_| |<br>
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |<br>
|_| |_| |___/<br>
1.10.0<br>
<br>
**********************************************************<br>
**** Wien2k FORCE_SETS support is experimental. ****<br>
**** Your feedback would be appreciated. ****<br>
**********************************************************<br>
It is assumed that there is no symmetrically-equivalent atoms in<br>
'1.scf' at wien2k calculation.<br>
<br>
Drift force of 1.scf<br>
0.00053796 -0.00033949 -0.08833666<br>
This drift force was subtracted from forces.<br>
2.scf does not contain necessary information.<br>
Plese check if there are "FGL" lines with<br>
"total forces" are required.<br>
FORCE_SETS could not be created.<br>
_<br>
___ _ __ __| |<br>
/ _ \ '_ \ / _` |<br>
| __/ | | | (_| |<br>
\___|_| |_|\__,_|<br>
<br>
In addition, i also checked the scf file fo each struct file which is<br>
looking good as per knowledge. in the last of the scf file gives the sum<br>
of forces.<br>
<br>
thank you<br>
<br>
<br>
<br>
<br>
On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha<br></div></div><div><div>
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
Did you check what phonopy prints at the very end ????<br>
<br>
> 2.scf does not contain necessary information.<br>
> Plese check if there are "FGL" lines with<br>
> "total forces" are required.<br>
<br>
Nobody can guess what happened, without more details.<br>
<br>
PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???<br>
<br>
Remember Phonopy wants P cells only (no F), and in addition in some<br>
cases we had problems with hexagonal cases (but others as yours,<br>
namely to few displacements and thus wrong phonons....)<br>
<br>
<br>
<br>
On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:<br>
<br>
Dear sir<br>
I want to calculate the phonon spectrum of ZnS using the phonopy<br>
1.10.0. so in this order, i followed these steps:<br>
mkstruct<br>
init_lapw<br>
phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"<br>
so it generate the four files<br>
ZnS.structS-001<br>
ZnS.structS-002<br>
ZnS.structS-003<br>
ZnS.structS-004<br>
after this process, i calculated the scf file of each struct file by<br>
making directory of each struct file separetly then copy into<br>
the ZnS<br>
directory then i would like to compute the total force so i gave the<br>
command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "<br>
which showing the following error<br>
<br>
[ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf<br>
_<br>
_ __ | |__ ___ _ __ ___ _ __ _ _<br>
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |<br>
| |_) | | | | (_) | | | | (_) || |_) | |_| |<br>
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |<br>
|_| |_| |___/<br>
1.10.0<br>
<br>
**********************************************************<br>
**** Wien2k FORCE_SETS support is experimental. ****<br>
**** Your feedback would be appreciated. ****<br>
**********************************************************<br>
It is assumed that there is no symmetrically-equivalent atoms in<br>
'1.scf' at wien2k calculation.<br>
<br>
Drift force of 1.scf<br>
0.00053796 -0.00033949 -0.08833666<br>
This drift force was subtracted from forces.<br>
2.scf does not contain necessary information.<br>
Plese check if there are "FGL" lines with<br>
"total forces" are required.<br>
FORCE_SETS could not be created.<br>
_<br>
___ _ __ __| |<br>
/ _ \ '_ \ / _` |<br>
| __/ | | | (_| |<br>
\___|_| |_|\__,_|<br>
<br>
--<br>
*Goutam Kumar Gupta*<br>
*Mob:8561995547*<br>
<br>
<br>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br></div></div>
<mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><span><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
--<br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><br></span>
<mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><span><br>
WWW: <a href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br></span>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><span><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
--<br>
*Goutam Kumar Gupta*<br>
*Mob:8561995547*<br>
<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</span></blockquote><div><div>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div></div></blockquote></div><br><br clear="all"><br></div></div><span class="">-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Goutam Kumar Gupta</font></b><div><div><b style="background-color:rgb(255,255,255)"><font color="#0000ff">Mob:8561995547</font></b></div></div></div></div>
</span></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>