Hi
We are studying an organo-metallic compound which contains 3 Benzene rings,
phosphorous, oxygen, Iodine, and rhenium atoms.Our quantum chemistry study
using B3LYP/6-31+G* (Gaussian basis set) shows that the ground state of the
system is singlet (spin -unpolarized). We attempted to optimize this structure
using quantum espresso to calculate some other electronic properties. Then
surprisingly we found that the spin-polarized system is more stable than the
spin-unpolarized one in contrast with our quantum chemistry study. In the
following you can see my input file and I wonder whether there is something
wrong in the input that made the very noticeable contrast. I appreciate your
comments to understand the issue and solve it in advance.
q/e input:&control calculation='relax', restart_mode='from_scratch',
prefix='Re-Be', pseudo_dir = './pseudo/', outdir='./tmp/', tprnfor=.t.
, etot_conv_thr=1.0D-4, forc_conv_thr=1.0D-3, nstep=300, dt=10,
/ &system ibrav= 8, a=20, b=20, c=20, nat=37, ntyp=6, ecutwfc = 30,
ecutrho = 300, occupations='smearing', smearing='marzari-vanderbilt',
degauss=0.005, nspin=2 , starting_magnetization(1)=1
,starting_magnetization(2)=1 , starting_magnetization(3)=1 ,
starting_magnetization(4)=1 , starting_magnetization(5)=1 ,
starting_magnetization(6)=1 , / &electrons conv_thr = 1.0d-6,
mixing_beta=0.2, mixing_mode=local-TF, / &IONS ion_dynamics="bfgs",
upscale=100.0D0 ,/ATOMIC_SPECIESRe 186.207 Re.pbe-hgh.UPFO 15.999
O.pbe-rrkjus.UPFC 12.000 C.pbe-rrkjus.UPFH 1.000 H.pbe-rrkjus.UPFI
126.90 I.pbe-n-rrkjus_psl.0.2.UPFP 30.9737 P.pbe-n-van.UPFK_POINTS {gamma}
-------------------------------------------------Alex Granov??????????
??????-??????????? ???????? (MIPT)Moscow, Russia
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