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.
My targets are band-structure and dos. I got my band-structure calculation result (http://pkm.yi.org/lf/temp/band.png) yesterday. 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. Any suggestion (*about pseudo, occupation,CELL_PARAMETERS,ATOMIC_POSITIONS, K_POINT and all*) is welcomed. Thank you for reply. My input file begin: &CONTROL calculation = "scf", pseudo_dir = "../pseudo", wfcdir = "../tmp", outdir = "../out", restart_mode= 'from_scratch', prefix = 'SrTiO3' , disk_io = 'minimal' , verbosity = 'high' , nstep = 1000 , tstress = .true. , tprnfor = .true. , dt = 100 , / &SYSTEM ibrav = 0, nat = 10, ntyp = 4, ecutwfc = 40 , occupations = 'tetrahedra' , degauss = 0.005 , smearing = 'methfessel-paxton' , / &electrons electron_maxstep = 100, conv_thr = 1E-5 , startingpot = 'atomic' , startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.2 , diagonalization = 'david' , / CELL_PARAMETERS cubic 15.104837196 0.00000000 0.00000000 0.0000000000 7.67288736 0.00000000 0.0000000000 0.00000000 7.67288736 ATOMIC_SPECIES O 15.9994 O.pbe-van_ak.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF Ni 58.6934 Ni.pbe-nd-rrkjus.UPF Sr 87.62 Sr.pbe-nsp-van.UPF ATOMIC_POSITIONS (crystal) O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01 O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01 O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01 O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41 O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41 Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01 Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01 Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00 K_POINTS (automatic) 8 8 8 0 0 0 ################################################################################ Band.in ################################################################################ &CONTROL calculation = "bands", pseudo_dir = "../pseudo", wfcdir = "../tmp", outdir = "../out", restart_mode= 'from_scratch', prefix = 'SrTiO3' , disk_io = 'minimal' , wf_collect = .true., verbosity = 'high' , / &SYSTEM ibrav = 0, nat = 10, ntyp = 4, ecutwfc = 40 , nbnd = 60, occupations = 'tetrahedra' , degauss = 0.005 , smearing = 'methfessel-paxton' , / &electrons conv_thr = 1E-5 , / CELL_PARAMETERS cubic 15.104837196 0.00000000 0.00000000 0.0000000000 7.67288736 0.00000000 0.0000000000 0.00000000 7.67288736 ATOMIC_SPECIES O 15.9994 O.pbe-van_ak.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF Ni 58.6934 Ni.pbe-nd-rrkjus.UPF Sr 87.62 Sr.pbe-nsp-van.UPF ATOMIC_POSITIONS (crystal) O 1.1102230246E-16 5.0000000000E-01 5.0000000000E-01 O 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 O 2.5667504920E-01 2.2958874039E-41 5.0000000000E-01 O 7.4332495080E-01 -2.2958874039E-41 5.0000000000E-01 O 2.5667504920E-01 5.0000000000E-01 2.2958874039E-41 O 7.4332495080E-01 5.0000000000E-01 -2.2958874039E-41 Ti 2.5625323521E-01 5.0000000000E-01 5.0000000000E-01 Ti 7.4374676479E-01 5.0000000000E-01 5.0000000000E-01 Ni 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 Sr 1.1102230246E-16 0.0000000000E+00 0.0000000000E+00 K_POINTS 57 0.5000 0.2500 0.7500 1.0000 0.5000 0.2250 0.6750 1.0000 0.5000 0.2000 0.6000 1.0000 0.5000 0.1750 0.5250 1.0000 0.5000 0.1500 0.4500 1.0000 0.5000 0.1250 0.3750 1.0000 0.5000 0.1000 0.3000 1.0000 0.5000 0.0750 0.2250 1.0000 0.5000 0.0500 0.1500 1.0000 0.5000 0.0250 0.0750 1.0000 0.5000 0.0000 0.0000 1.0000 0.4583 0.0000 0.0000 1.0000 0.4167 0.0000 0.0000 1.0000 0.3750 0.0000 0.0000 1.0000 0.3333 0.0000 0.0000 1.0000 0.2917 0.0000 0.0000 1.0000 0.2500 0.0000 0.0000 1.0000 0.2083 0.0000 0.0000 1.0000 0.1667 0.0000 0.0000 1.0000 0.1250 0.0000 0.0000 1.0000 0.0833 0.0000 0.0000 1.0000 0.0417 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0278 0.0000 0.0278 1.0000 0.0556 0.0000 0.0556 1.0000 0.0833 0.0000 0.0833 1.0000 0.1111 0.0000 0.1111 1.0000 0.1389 0.0000 0.1389 1.0000 0.1667 0.0000 0.1667 1.0000 0.1944 0.0000 0.1944 1.0000 0.2222 0.0000 0.2222 1.0000 0.2500 0.0000 0.2500 1.0000 0.2778 0.0000 0.2778 1.0000 0.3056 0.0000 0.3056 1.0000 0.3333 0.0000 0.3333 1.0000 0.3611 0.0000 0.3611 1.0000 0.3889 0.0000 0.3889 1.0000 0.4167 0.0000 0.4167 1.0000 0.4444 0.0000 0.4444 1.0000 0.4722 0.0000 0.4722 1.0000 0.5000 0.0000 0.5000 1.0000 0.5000 0.0313 0.5313 1.0000 0.5000 0.0625 0.5625 1.0000 0.5000 0.0938 0.5938 1.0000 0.5000 0.1250 0.6250 1.0000 0.5000 0.1563 0.6563 1.0000 0.5000 0.1875 0.6875 1.0000 0.5000 0.2188 0.7188 1.0000 0.5000 0.2500 0.7500 1.0000 0.4375 0.2188 0.6563 1.0000 0.3750 0.1875 0.5625 1.0000 0.3125 0.1563 0.4688 1.0000 0.2500 0.1250 0.3750 1.0000 0.1875 0.0938 0.2813 1.0000 0.1250 0.0625 0.1875 1.0000 0.0625 0.0313 0.0938 1.0000 0.0000 0.0000 0.0000 1.0000 -------------- next part -------------- An HTML attachment was scrubbed... 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