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<div> Dear Phillip and PWscf Users</div>
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<div> As I said below, the calculated band structure for graphite is wrong and I could not find the reason to solve the problem.</div>
<div> Would you please help me to find the correct band structure. The input files are below. Many Thanks</div>
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<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">You have not asked any question. Could you please ask the question.<br><br>On Thu, Aug 19, 2010 at 2:19 PM, Masoud Nahali <<a href="mailto:masoudnahali@live.com">masoudnahali@live.com</a>>wrote:<br>
<br>> Dear Quantum Espresso Users<br>><br>> I take a wrong band from the input which is placed below.<br>> I have selected 4 essential points in the K_POINTS {crystal} section, which<br>> are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and<br>
> again<br>> P (0.33333,0.33333,0.0) to plot the band-structure and compare it with<br>> PRB,4,8,2441,1971. The distance between every two essential points is<br>> divided to 50 parts<br>> I would appreciate your help.<br>
><br>> Band input:<br>><br>> &CONTROL<br>> calculation = "bands",<br>> pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",<br>> outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",<br>
> prefix='bulk'<br>> /<br>> &SYSTEM<br>> ibrav = 4,<br>> a = 2.457917036,<br>> b = 2.457917036,<br>> c = 6.302440996,<br>> cosab = -0.5,<br>
> cosac = 1.0,<br>> cosbc = 1.0,<br>> nat = 4,<br>> ntyp = 1,<br>> ecutwfc = 40.D0,<br>> ecutrho = 480.D0,<br>> occupations = 'smearing'<br>> smearing ='mp',<br>
> degauss = 0.03,<br>> nspin = 2,<br>> starting_magnetization(1)= 0.01,<br>> london=.true.,<br>> /<br>> &ELECTRONS<br>> conv_thr = 1.D-6,<br>> mixing_beta = 0.7D0,<br>> diagonalization = "david",<br>
> /<br>> ATOMIC_SPECIES<br>> C 12.0107 C.pbe-rrkjus.UPF<br>> ATOMIC_POSITIONS {angstrom}<br>> C 0.000000000 0.000000000 0.000000000<br>> C 0.000000000 1.419079061 0.000000000<br>> C 0.000000000 0.000000000 3.151220498<br>
> C 1.228958518 0.709539531 3.151220498<br>> K_POINTS {crystal}<br>> 151<br>> 0.333330 0.333330 0.000000 1<br>> 0.326663 0.326663 0.000000 2<br>> 0.319997 0.319997 0.000000 3<br>
> 0.313330 0.313330 0.000000 4<br>> 0.306664 0.306664 0.000000 5<br>> 0.299997 0.299997 0.000000 6<br>> 0.293330 0.293330 0.000000 7<br>> 0.286664 0.286664 0.000000 8<br>
> 0.279997 0.279997 0.000000 9<br>> 0.273331 0.273331 0.000000 10<br>> 0.266664 0.266664 0.000000 11<br>> 0.259997 0.259997 0.000000 12<br>> 0.253331 0.253331 0.000000 13<br>
> 0.246664 0.246664 0.000000 14<br>> 0.239998 0.239998 0.000000 15<br>> 0.233331 0.233331 0.000000 16<br>> 0.226664 0.226664 0.000000 17<br>> 0.219998 0.219998 0.000000 18<br>
> 0.213331 0.213331 0.000000 19<br>> 0.206665 0.206665 0.000000 20<br>> 0.199998 0.199998 0.000000 21<br>> 0.193331 0.193331 0.000000 22<br>> 0.186665 0.186665 0.000000 23<br>
> 0.179998 0.179998 0.000000 24<br>> 0.173332 0.173332 0.000000 25<br>> 0.166665 0.166665 0.000000 26<br>> 0.159998 0.159998 0.000000 27<br>> 0.153332 0.153332 0.000000 28<br>
> 0.146665 0.146665 0.000000 29<br>> 0.139999 0.139999 0.000000 30<br>> 0.133332 0.133332 0.000000 31<br>> 0.126665 0.126665 0.000000 32<br>> 0.119999 0.119999 0.000000 33<br>
> 0.113332 0.113332 0.000000 34<br>> 0.106666 0.106666 0.000000 35<br>> 0.099999 0.099999 0.000000 36<br>> 0.093332 0.093332 0.000000 37<br>> 0.086666 0.086666 0.000000 38<br>
> 0.079999 0.079999 0.000000 39<br>> 0.073333 0.073333 0.000000 40<br>> 0.066666 0.066666 0.000000 41<br>> 0.059999 0.059999 0.000000 42<br>> 0.053333 0.053333 0.000000 43<br>
> 0.046666 0.046666 0.000000 44<br>> 0.040000 0.040000 0.000000 45<br>> 0.033333 0.033333 0.000000 46<br>> 0.026666 0.026666 0.000000 47<br>> 0.020000 0.020000 0.000000 48<br>
> 0.013333 0.013333 0.000000 49<br>> 0.006667 0.006667 0.000000 50<br>> 0.000000 0.000000 0.000000 51<br>> 0.000000 0.010000 0.000000 52<br>> 0.000000 0.020000 0.000000 53<br>
> 0.000000 0.030000 0.000000 54<br>> 0.000000 0.040000 0.000000 55<br>> 0.000000 0.050000 0.000000 56<br>> 0.000000 0.060000 0.000000 57<br>> 0.000000 0.070000 0.000000 58<br>
> 0.000000 0.080000 0.000000 59<br>> 0.000000 0.090000 0.000000 60<br>> 0.000000 0.100000 0.000000 61<br>> 0.000000 0.110000 0.000000 62<br>> 0.000000 0.120000 0.000000 63<br>
> 0.000000 0.130000 0.000000 64<br>> 0.000000 0.140000 0.000000 65<br>> 0.000000 0.150000 0.000000 66<br>> 0.000000 0.160000 0.000000 67<br>> 0.000000 0.170000 0.000000 68<br>
> 0.000000 0.180000 0.000000 69<br>> 0.000000 0.190000 0.000000 70<br>> 0.000000 0.200000 0.000000 71<br>> 0.000000 0.210000 0.000000 72<br>> 0.000000 0.220000 0.000000 73<br>
> 0.000000 0.230000 0.000000 74<br>> 0.000000 0.240000 0.000000 75<br>> 0.000000 0.250000 0.000000 76<br>> 0.000000 0.260000 0.000000 77<br>> 0.000000 0.270000 0.000000 78<br>
> 0.000000 0.280000 0.000000 79<br>> 0.000000 0.290000 0.000000 80<br>> 0.000000 0.300000 0.000000 81<br>> 0.000000 0.310000 0.000000 82<br>> 0.000000 0.320000 0.000000 83<br>
> 0.000000 0.330000 0.000000 84<br>> 0.000000 0.340000 0.000000 85<br>> 0.000000 0.350000 0.000000 86<br>> 0.000000 0.360000 0.000000 87<br>> 0.000000 0.370000 0.000000 88<br>
> 0.000000 0.380000 0.000000 89<br>> 0.000000 0.390000 0.000000 90<br>> 0.000000 0.400000 0.000000 91<br>> 0.000000 0.410000 0.000000 92<br>> 0.000000 0.420000 0.000000 93<br>
> 0.000000 0.430000 0.000000 94<br>> 0.000000 0.440000 0.000000 95<br>> 0.000000 0.450000 0.000000 96<br>> 0.000000 0.460000 0.000000 97<br>> 0.000000 0.470000 0.000000 98<br>
> 0.000000 0.480000 0.000000 99<br>> 0.000000 0.490000 0.000000 100<br>> 0.000000 0.500000 0.000000 101<br>> 0.006667 0.496667 0.000000 102<br>> 0.013333 0.493333 0.000000 103<br>
> 0.020000 0.490000 0.000000 104<br>> 0.026666 0.486666 0.000000 105<br>> 0.033333 0.483333 0.000000 106<br>> 0.040000 0.480000 0.000000 107<br>> 0.046666 0.476666 0.000000 108<br>
> 0.053333 0.473333 0.000000 109<br>> 0.059999 0.469999 0.000000 110<br>> 0.066666 0.466666 0.000000 111<br>> 0.073333 0.463333 0.000000 112<br>> 0.079999 0.459999 0.000000 113<br>
> 0.086666 0.456666 0.000000 114<br>> 0.093332 0.453332 0.000000 115<br>> 0.099999 0.449999 0.000000 116<br>> 0.106666 0.446666 0.000000 117<br>> 0.113332 0.443332 0.000000 118<br>
> 0.119999 0.439999 0.000000 119<br>> 0.126665 0.436665 0.000000 120<br>> 0.133332 0.433332 0.000000 121<br>> 0.139999 0.429999 0.000000 122<br>> 0.146665 0.426665 0.000000 123<br>
> 0.153332 0.423332 0.000000 124<br>> 0.159998 0.419998 0.000000 125<br>> 0.166665 0.416665 0.000000 126<br>> 0.173332 0.413332 0.000000 127<br>> 0.179998 0.409998 0.000000 128<br>
> 0.186665 0.406665 0.000000 129<br>> 0.193331 0.403331 0.000000 130<br>> 0.199998 0.399998 0.000000 131<br>> 0.206665 0.396665 0.000000 132<br>> 0.213331 0.393331 0.000000 133<br>
> 0.219998 0.389998 0.000000 134<br>> 0.226664 0.386664 0.000000 135<br>> 0.233331 0.383331 0.000000 136<br>> 0.239998 0.379998 0.000000 137<br>> 0.246664 0.376664 0.000000 138<br>
> 0.253331 0.373331 0.000000 139<br>> 0.259997 0.369997 0.000000 140<br>> 0.266664 0.366664 0.000000 141<br>> 0.273331 0.363331 0.000000 142<br>> 0.279997 0.359997 0.000000 143<br>
> 0.286664 0.356664 0.000000 144<br>> 0.293330 0.353330 0.000000 145<br>> 0.299997 0.349997 0.000000 146<br>> 0.306664 0.346664 0.000000 147<br>> 0.313330 0.343330 0.000000 148<br>
> 0.319997 0.339997 0.000000 149<br>> 0.326663 0.336663 0.000000 150<br>> 0.333330 0.333330 0.000000 151<br>><br>> scf input:<br>><br>> &CONTROL<br>> calculation = "scf",<br>
> pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",<br>> outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",<br>> prefix='bulk'<br>> /<br>> &SYSTEM<br>
> ibrav = 4,<br>> a = 2.457917036,<br>> b = 2.457917036,<br>> c = 6.302440996,<br>> cosab = -0.5,<br>> cosac = 1.0,<br>> cosbc = 1.0,<br>> nat = 4,<br>
> ntyp = 1,<br>> ecutwfc = 40.D0,<br>> ecutrho = 480.D0,<br>> occupations = 'smearing'<br>> smearing ='mp',<br>> degauss = 0.03,<br>> nspin = 2,<br>> starting_magnetization(1)= 0.01,<br>
> london=.true.,<br>> /<br>> &ELECTRONS<br>> conv_thr = 1.D-6,<br>> mixing_beta = 0.7D0,<br>> diagonalization = "david",<br>> /<br>> ATOMIC_SPECIES<br>> C 12.0107 C.pbe-rrkjus.UPF<br>
> ATOMIC_POSITIONS {angstrom}<br>> C 0.000000000 0.000000000 0.000000000<br>> C 0.000000000 1.419079061 0.000000000<br>> C 0.000000000 0.000000000 3.151220498<br>> C 1.228958518 0.709539531 3.151220498<br>
> K_POINTS {automatic}<br>> 10 10 5 1 1 1<br><br></blockquote>
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<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Best Wishes</blockquote>
<div> Masoud Nahali</div>
<div> SUT<br></div></div>