You have not asked any question. Could you please ask the question.<br><br><div class="gmail_quote">On Thu, Aug 19, 2010 at 2:19 PM, Masoud Nahali <span dir="ltr"><<a href="mailto:masoudnahali@live.com">masoudnahali@live.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">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 are P (0.33333,0.33333,0.0) , Q(0.0,0.5,0.0) , Gamma (0.0,0.0,0.0) , and again<br>
P (0.33333,0.33333,0.0) to plot the band-structure and compare it with PRB,4,8,2441,1971. The distance between every two essential points is 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>Many Thanks<br><font color="#888888">Masoud Nahali<br>SUT<br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Phillip W. Otieno Nyawere,<br>International Center for Theoretical Physics, ICTP,<br>Strada Costriera, 11 - 34014,<br>Galileo Guest House,<br>Trieste, <br>Italy.<br>Tel +393382213805<br>
<a href="mailto:pnyawere@gmail.com" target="_blank">pnyawere@gmail.com</a>, <a href="mailto:potieno@kabarak.ac.ke" target="_blank">potieno@kabarak.ac.ke</a><br><br>The battle belongs to the Lord.<br><br><br>