Remove the slash at the end, like in my email -- Lorenzo Paulatto
On Wed, 9 Oct 2019, 11:10 David Kostov, <[email protected]> wrote: > Dear Lorenzo > > Thank you for your support. But it does not work. I got the following error > > > forrtl: severe (59): list-directed I/O syntax error, unit 1, file > /project/6004094/FM-SOC/symmetry-227/espresso-222/matdyn1.xml > > > > > with q2r: > &INPUT > zasr='crystal', > flfrc=' espresso.ifc2' > / > 2 2 2 > 6 > matdyn1.xml > matdyn2.xml > matdyn3.xml > matdyn4.xml > matdyn5.xml > matdyn6.xml > / > > > On Wednesday, October 9, 2019, 1:33:34 a.m. CST, Lorenzo Paulatto < > [email protected]> wrote: > > > > > > > &INPUT > > zasr='crystal', > > flfrc=' espresso.ifc2' > > / > > 2 2 2 > > 6 > > matdyn0 > > matdyn1.xml > > matdyn2.xml > > matdyn3.xml > > matdyn4.xml > > matdyn5.xml > > matdyn6.xml > > / > > > > This didnot read matdyn0 and the job crashed. > > > Don't put matdyn0, it contains the list of files, but here you are > giving the list by hand. This should work: > &INPUT > zasr='crystal', > flfrc=' espresso.ifc2' > / > 2 2 2 > 6 > matdyn1.xml > matdyn2.xml > matdyn3.xml > matdyn4.xml > matdyn5.xml > matdyn6.xml > > hth > > > > Then I copied matdyn0 as > > matdyn0.xml and changed the q2r.in as follows: > > > > &INPUT > > fildyn='matdyn.xml', > > zasr='crystal', > > flfrc=' espresso.ifc2' > > / > > > > > > This created espresso.ifc2.xml file. But I am not sure whether this > > method is correct or wrong and I also need to know how to change this to > > original espresso.ifc2 format. It is because I need this force constant > > file to use for thermal conductivity calculation with ShengBTE. > > > > Thank you in advance. > > > > D. > > > > > > > > On Monday, October 7, 2019, 5:01:23 a.m. CST, Lorenzo Paulatto > > <[email protected]> wrote: > > > > > > Errata: you need to put the grid dimensions, then the number of the > > files, then the list, i.e. > > > > 4 4 4 > > 15 > > dynmat1.xml > > dynamt2.xml > > .. > > dynamt15.xml > > > > > > > > On 07/10/2019 12:37, David Kostov wrote: > > > Dear users and experts > > > > > > I want to calculate the second order interatomic force constant. In my > > > system I have applied spin orbit coupling. In this case in ph.x the > > > matdyn files are in xml format except matdyn0. So how do I write the > > > q2r.in file? > > > > > > With the following q2r.in, it complains about matdyn0, > > > > > > &INPUT > > > fildyn='matdyn.xml', > > > zasr='crystal', > > > flfrc=' espresso.ifc2' > > > / > > > > > > > > > when fildyn='matdyn' , it complains about other matdyn1, matdyn2, > etc... > > > files. > > > > > > Can someone please help for this ? Thank you > > > > > > D. > > > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso) > > > users mailing list [email protected] > > <mailto:[email protected]> > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > -- > > Lorenzo Paulatto - Paris > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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