I'm a software engineering student. I'm doing some theoretical physics calculation work for my thesis recently. I haven't learned any physics course and I just read some books.<br><div class="gmail_quote"><br>
My targets are band-structure and dos. I got my band-structure calculation result (<a href="http://pkm.yi.org/lf/temp/band.png">http://pkm.yi.org/lf/temp/band.png</a>) yesterday.<br>
<br>I find there is no curve on the left part. Moreover, the band-structure shows my target material is one of semiconductor ones. but what i want is some intermediate bands in the a gap. that will show my dopping action make it work.<br>
<br>Any suggestion (<u>about pseudo, occupation,CELL_PARAMETERS,ATOMIC_POSITIONS, K_POINT and all</u>) is welcomed. Thank you for reply.<br><br>My input file begin:<br><br>&CONTROL<br> calculation = "scf",<br>
pseudo_dir = "../pseudo",<br> wfcdir = "../tmp",<br> outdir = "../out",<br> restart_mode= 'from_scratch', <br>
prefix = 'SrTiO3' ,<br> disk_io = 'minimal' ,<br> verbosity = 'high' ,<br> nstep = 1000 ,<br> tstress = .true. ,<br>
tprnfor = .true. ,<br> dt = 100 ,<br><br>/<br>&SYSTEM <br> ibrav = 0, <br> nat = 10,<br> ntyp = 4, <br>
ecutwfc = 40 ,<br> occupations = 'tetrahedra' ,<br> degauss = 0.005 ,<br> smearing = 'methfessel-paxton' ,<br> /<br>&electrons<br>
electron_maxstep = 100,<br> conv_thr = 1E-5 ,<br> startingpot = 'atomic' ,<br> startingwfc = 'atomic' ,<br> mixing_mode = 'plain' ,<br>
mixing_beta = 0.2 ,<br> diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS cubic<br>15.104837196 0.00000000 0.00000000<br>0.0000000000 7.67288736 0.00000000<br>0.0000000000 0.00000000 7.67288736 <br>
ATOMIC_SPECIES <br>O 15.9994 O.pbe-van_ak.UPF<br>Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>Ni 58.6934 Ni.pbe-nd-rrkjus.UPF <br>Sr 87.62 Sr.pbe-nsp-van.UPF<br>ATOMIC_POSITIONS (crystal)<br>O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01<br>
O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01<br>O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01<br>O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01<br>O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41<br>
O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41<br>Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01<br>Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01<br>Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00<br>
Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00<br>K_POINTS (automatic)<br> 8 8 8 0 0 0<br><br>################################################################################<br>Band.in<br>################################################################################<br>
&CONTROL<br> calculation = "bands",<br> pseudo_dir = "../pseudo",<br> wfcdir = "../tmp",<br> outdir = "../out",<br>
restart_mode= 'from_scratch', <br> prefix = 'SrTiO3' ,<br> disk_io = 'minimal' ,<br> wf_collect = .true.,<br> verbosity = 'high' ,<br>
/<br>&SYSTEM <br> ibrav = 0, <br> nat = 10,<br> ntyp = 4, <br> ecutwfc = 40 ,<br> nbnd = 60,<br> occupations = 'tetrahedra' ,<br>
degauss = 0.005 ,<br> smearing = 'methfessel-paxton' ,<br> /<br>&electrons<br> conv_thr = 1E-5 ,<br> /<br>CELL_PARAMETERS cubic<br>15.104837196 0.00000000 0.00000000<br>
0.0000000000 7.67288736 0.00000000<br>0.0000000000 0.00000000 7.67288736 <br>ATOMIC_SPECIES <br>O 15.9994 O.pbe-van_ak.UPF<br>Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>Ni 58.6934 Ni.pbe-nd-rrkjus.UPF <br>Sr 87.62 Sr.pbe-nsp-van.UPF<br>
ATOMIC_POSITIONS (crystal)<br>O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01<br>O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01<br>O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01<br>
O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01<br>O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41<br>O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41<br>Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01<br>
Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01<br>Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00<br>Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00<br>K_POINTS<br>57<br>
0.5000 0.2500 0.7500 1.0000<br>0.5000 0.2250 0.6750 1.0000<br>0.5000 0.2000 0.6000 1.0000<br>0.5000 0.1750 0.5250 1.0000<br>0.5000 0.1500 0.4500 1.0000<br>0.5000 0.1250 0.3750 1.0000<br>0.5000 0.1000 0.3000 1.0000<br>
0.5000 0.0750 0.2250 1.0000<br>0.5000 0.0500 0.1500 1.0000<br>0.5000 0.0250 0.0750 1.0000<br>0.5000 0.0000 0.0000 1.0000<br>0.4583 0.0000 0.0000 1.0000<br>0.4167 0.0000 0.0000 1.0000<br>0.3750 0.0000 0.0000 1.0000<br>
0.3333 0.0000 0.0000 1.0000<br>0.2917 0.0000 0.0000 1.0000<br>0.2500 0.0000 0.0000 1.0000<br>0.2083 0.0000 0.0000 1.0000<br>0.1667 0.0000 0.0000 1.0000<br>0.1250 0.0000 0.0000 1.0000<br>0.0833 0.0000 0.0000 1.0000<br>
0.0417 0.0000 0.0000 1.0000<br>0.0000 0.0000 0.0000 1.0000<br>0.0278 0.0000 0.0278 1.0000<br>0.0556 0.0000 0.0556 1.0000<br>0.0833 0.0000 0.0833 1.0000<br>0.1111 0.0000 0.1111 1.0000<br>0.1389 0.0000 0.1389 1.0000<br>
0.1667 0.0000 0.1667 1.0000<br>0.1944 0.0000 0.1944 1.0000<br>0.2222 0.0000 0.2222 1.0000<br>0.2500 0.0000 0.2500 1.0000<br>0.2778 0.0000 0.2778 1.0000<br>0.3056 0.0000 0.3056 1.0000<br>0.3333 0.0000 0.3333 1.0000<br>
0.3611 0.0000 0.3611 1.0000<br>0.3889 0.0000 0.3889 1.0000<br>0.4167 0.0000 0.4167 1.0000<br>0.4444 0.0000 0.4444 1.0000<br>0.4722 0.0000 0.4722 1.0000<br>0.5000 0.0000 0.5000 1.0000<br>0.5000 0.0313 0.5313 1.0000<br>
0.5000 0.0625 0.5625 1.0000<br>0.5000 0.0938 0.5938 1.0000<br>0.5000 0.1250 0.6250 1.0000<br>0.5000 0.1563 0.6563 1.0000<br>0.5000 0.1875 0.6875 1.0000<br>0.5000 0.2188 0.7188 1.0000<br>0.5000 0.2500 0.7500 1.0000<br>
0.4375 0.2188 0.6563 1.0000<br>0.3750 0.1875 0.5625 1.0000<br>0.3125 0.1563 0.4688 1.0000<br>0.2500 0.1250 0.3750 1.0000<br>0.1875 0.0938 0.2813 1.0000<br>0.1250 0.0625 0.1875 1.0000<br>0.0625 0.0313 0.0938 1.0000<br>
0.0000 0.0000 0.0000 1.0000<br><br><br><br><br>
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