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<DIV class=MsoNormal style="DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN>Dear Wien2k users:</SPAN><SPAN lang=FA dir=rtl></SPAN><BR><SPAN>We are running WIEN2k_07.2 version and trying to obtain equilibrium volumes for both isostructural alpha and gamma phases of Ce crystal, which their structure is <SPAN id=lw_1180688766_0 style="CURSOR: hand; BORDER-BOTTOM: #0066cc 1px dashed; HEIGHT: 1em">fcc</SPAN>.</SPAN><SPAN lang=FA dir=rtl></SPAN><BR><SPAN>For alpha phase which its experimental lattice parameter is equal to 9.16517 bohr, we applied GGA approximation and obtained a good E/V curve and thereby a good lattice parameter compared to the experimental value. But unfortunately for the gamma phase which its lattice parameter is 9.75477 bohr, we are not successful. We applied GGA and LDA+U approximations, but the results of GGA and LDA+U optimizations are increasing straight lines. Thus there is no any minimum point, and the eosfit program cannot yield a
reasonable lattice parameter for the gamma phase. </SPAN></DIV>
<DIV class=MsoNormal style="DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN>This is in the case that the equilibrium volume for the gamma cerium was previously reported using LDA and GGA [PRL74, 2335 (1994)] and LSDA+U [PRB 59, 3450 (1998)]. We dont know what is the problem, and do appreciate any comments from you.<BR>We considered number of k-points =7000, mixing factor=0.001 and R_MT=2 bohr.</SPAN></DIV>
<DIV class=MsoNormal style="DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><SPAN>Your,<BR>F. Kheradmand</SPAN></DIV></DIV></div><br>
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