Dear all I do a calculation of the density of states of non-magnetic FeRh, looking in the file. ** scf.out I found: ###################################################### ???? the Fermi energy is??? 14.7785 ev
!??? total energy????????????? =???? -99.87320782 Ry ???? Harris-Foulkes estimate?? =???? -99.87320783 Ry ???? estimated scf accuracy??? <?????? 0.00000001 Ry ???? The total energy is the sum of the following terms: ???? one-electron contribution =????? 18.88928336 Ry ???? hartree contribution????? =????? 10.34598244 Ry ???? xc contribution?????????? =???? -34.00253239 Ry ???? ewald contribution??????? =???? -95.10594122 Ry ???? smearing contrib. (-TS)?? =?????? 0.00000000 Ry ???? total magnetization?????? =??? -0.00 Bohr mag/cell ???? absolute magnetization??? =???? 0.00 Bohr mag/cell ###################################################### what different to that found in representative density (see attachment file) thinks ------------------------------------------------- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia ------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/ae3b402e/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: dos_ferh_nm.jpg Type: image/jpeg Size: 33514 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121015/ae3b402e/attachment-0001.jpg
