Dear Giseppe
Thank you very much for your kind attention and the details were said by you
about spin polarization of such systems.I am sorry for the delay to reply your
comments. I was doing what proposed by you and Stefano to see the difference
origin.
so in the following we can see the results obtained:
Quantum -Espresso:
ecutwfc = 70, ecutrho = 600, (the cutoff has been increased as proposed by
Stefano)Re 186.207 Re.pbe-mt_fhi.UPFO 15.999 O.pbe-rrkjus.UPFC 12.000
C.pbe-rrkjus.UPFH 1.000 H.pbe-rrkjus.UPFI 126.90 I.pbe-mt_fhi.UPFP
30.9737 P.pbe-mt_fhi.UPF
E= -312.61421481 Ry (spin-unpolarized)E= -312.66455244 Ry (spin-polarized,
total magnetization=4.00 Bohr mag/cell
Firefly (Quantum Chemistry Code):
B3LYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I (the system optimized using this method)
E (S=0) = -1202.07856 HartreeE (S=1) = -1202.06949 E (S=2) = -1202.04809
B2PLYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I (the energy of previous step was
modified by adding the MP2 part as proposed by Giseppe)
E (S=0) = -1199.826275 HartreeE (S=1) = -1199.825679 E (S=2) = -1199.820273
As still could be seen the plane-wave calculation shows that the spin-polarized
system is the ground state and quantum chemistry calculation using
Gaussian-like basis sets shows the trend conversely.
-------------------------------------------------Alex Granov??????????
??????-??????????? ???????? (MIPT)Moscow, Russia
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