TOMBO Ver.2 Manual
TOMBO
TOMBO
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5.3 GW calculation of rutile TiO 2 55<br />
Table 5.4 INPUT.inp of 2H + CO 2<br />
line 1 CO2+H2=>HCOOH<br />
line 2 iApp =LMNN<br />
line 3 iAlg =S<br />
line 4 nod =12<br />
line 5 ncs =0<br />
line 6 noz =48<br />
line 15 icontinue =0<br />
line 16 isphcut =0<br />
line 17 iTotalE =1<br />
line 18 lpri =1<br />
line 19 nspin =0<br />
line 20 iMIX =3<br />
line 21 smixSCF =0.80<br />
line 23 iSblp =100<br />
line 26 iasym =0<br />
line 27 icalAO =0<br />
line 28 iCry =0<br />
line 29 iExcite =0<br />
line 30 precLDA =0.00001d0<br />
line 31 iFTapp =0<br />
line 32 iCheb =0<br />
line 33 nstep =1000<br />
line 34 END_PARA<br />
5.3 GW calculation of rutile TiO 2<br />
Five input files are needed for the GW crystal calculation<br />
COORDINATES.inp (Table 3.2)<br />
INPUT.inp (Table 3.4)<br />
KPOINT.inp (Table 3.6)<br />
QPOINT.inp (Table 3.8)<br />
SPOINT.inp (Table 3.10)<br />
in addition to a sh file for submitting job. Table 5.5 is an example of sh file.
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