[Pw_forum] awin in average.x input for 2d monolayer graphene and bilayer Mos2/graphene systems

that we need simulate the 2D system. Thank you for your help Best Regards Sufyan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] calculation 'band' not allowed

Dear Pietro Bonfa', Many thanks for your replay, it works very well 2014/1/9 Pietro Bonfa' > Use: > > calculation='bands' > > not > > calculation='band' > > Bests, > Pietro Bonfa' > > On 01/09/2014 04:22 PM, sufyan wrote: > > Dear develop

[Pw_forum] calculation 'band' not allowed

calculations are attached herebelow any help will be appreciated and thanks Sufyan SA Naji LMPHE,FSR,U M. V-Agdal,Rabat,Morocco -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140109/f656f392/attachment.html

[Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations

wonder if i get this distance first without spin-polarized calculation and then i fixed this distance for all the magnetic" spin-polarized" calculation thank you 2013/6/24 Lorenzo Paulatto > On 06/24/2013 01:42 PM, sufyan wrote: > > My question is if this way right or not ? >

[Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations

hout spin-polarized case until i get the equilibrium positions of these adsorbed atoms and then, i run the calculations with different magnetic phases with the same obtained atomic positions above . My question is if this way right or not ? Any suggestions will be appreciated. Thanks in adva

[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed

e band gap as numerical results in the out file ? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120328/495310a0/attachment.htm

[Pw_forum] problem of installation make: *** [libiotk] Error 2

thanks it install without any problem 2012/1/9 sufyan > Dear Paolo Giannozzi > thank you for time ,i have ifort > but when i do this i have > home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141: undefined > reference to `_gfortran_st_write' > /home/sufyan2020/qs

[Pw_forum] problem of installation make: *** [libiotk] Error 2

Dear Paolo Giannozzi thank you for time ,i have ifort but when i do this ./configure --disable-parallel i have this home/sufyan2020/qs/espresso-4. 3/S3DE/iotk/src/iotk_attr.spp:141: undefined reference to `_gfortran_st_write' /home/sufyan2020/qs/espresso-4.3/S3DE/iotk/src/iotk_attr.spp:141:

[Pw_forum] problem of installation make: *** [libiotk] Error 2

/extlibs' make: *** [libiotk] Error 2 2012/1/9 Paolo Giannozzi > On Mon, 2012-01-09 at 11:01 +0000, sufyan wrote: > > > mpif90 -g -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a > > > /usr/lib64/gcc/x86_64-suse-linux/4.4/../../../../x86_64-suse-linux/bin/ld: > cannot find

[Pw_forum] problem of installation make: *** [libiotk] Error 2

] Error 2 make[1]: Leaving directory `/home/sufyan2020/qs/espresso-4.3/extlibs' make: *** [libiotk] Error 2 thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/112904f3/attachment.htm

[Pw_forum] ecutwfc

Dear all, what's the value of ecutwfc for "La Mn O3" and how i find it ? thank's -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100113/4d933659/attachment.htm