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Dear Quantum Espresso users<br><br>I optimized the graphite bulk and
the layers were completely flat. But when I try to "relax" the graphite
surface (slab 2*2 with 3 monolayer) with 10 angstrom vacuum the layers
become extremely ripple!!! I can not find the problem. Your help would
be a great gift.<br><br><u>input file:</u><br><br>&CONTROL<br> calculation = "relax",<br> pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",<br> outdir = "/home/koa/tmp",<br> etot_conv_thr= 1.0D-4,<br> forc_conv_thr= 1.0D-3,<br> nstep=150,<br> /<br>&SYSTEM<br> ibrav = 4,<br> a = 4.9318,<br> b = 4.9318,<br> c = 16.7029,<br> cosab = -0.5,<br> cosac = 1.0,<br> cosbc = 1.0,<br> nat = 24,<br> ntyp = 1,<br> ecutwfc = 40.D0,<br> ecutrho = 400.D0,<br> occupations = 'smearing'<br> smearing ='mp', <br> degauss = 0.01,<br> nspin = 2,<br> starting_magnetization(1)= 1.0,<br> /<br>&ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta = 0.7D0,<br> diagonalization = "david",<br>/<br>&IONS<br> ion_dynamics="bfgs"<br>/<br>ATOMIC_SPECIES<br>C 12.0107 C.star1s-pbe-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 0.000000 0.000000 0.000000<br>C 2.465900 0.000000 0.000000<br>C -1.232950 2.135532 0.000000<br>C 1.232950 2.135532 0.000000<br>C 0.000000 1.423688 0.000000<br>C -1.232950 3.559220 0.000000<br>C 2.465900 1.423688 0.000000<br>C 1.232950 3.559220 0.000000<br>C 0.000000 0.000000 3.351450<br>C 2.465900 0.000000 3.351450<br>C -1.232950 2.135532 3.351450<br>C 1.232950 2.135532 3.351450<br>C 1.232950 0.711844 3.351450<br>C 0.000000 2.847376 3.351450<br>C 3.698850 0.711844 3.351450<br>C 2.465900 2.847376 3.351450<br>C 0.000000 0.000000 6.702900<br>C 2.465900 0.000000 6.702900<br>C -1.232950 2.135532 6.702900<br>C 1.232950 2.135532 6.702900<br>C 0.000000 1.423688 6.702900<br>C -1.232950 3.559220 6.702900<br>C 2.465900 1.423688 6.702900<br>C 1.232950 3.559220 6.702900<br>K_POINTS {automatic}<br>4 4 1 1 1 1<br><br><br><u>out put (optimized positions):</u><br><br>C 0.000000000 -0.000000000 -0.686394528<br>C 2.465900000 -0.003714144 -0.758610095<br>C -1.229733457 2.137389072 -0.758610095<br>C 1.229733457 2.137389072 -0.758610095<br>C 0.000000000 1.427474855 -0.213813075<br>C -1.229670488 3.557326573 -0.213813075<br>C 2.465900000 1.423688000 -0.285079086<br>C 1.229670488 3.557326573 -0.213813075<br>C -0.000000000 0.000000000 3.630366631<br>C 2.465900000 -0.014904710 3.544792504<br>C -1.220042143 2.142984355 3.544792504<br>C 1.220042143 2.142984355 3.544792504<br>C 1.220249305 0.704511250 3.106073641<br>C 0.000000000 2.847376000 3.022325711<br>C 3.711550695 0.704511250 3.106073641<br>C 2.465900000 2.862041499 3.106073641<br>C 0.000000000 0.000000000 7.468882932<br>C 2.465900000 0.008344370 7.466151214<br>C -1.240176436 2.131359815 7.466151214<br>C 1.240176436 2.131359815 7.466151214<br>C 0.000000000 1.414904155 6.963129179<br>C -1.240557033 3.563611923 6.963129179<br>C 2.465900000 1.423688000 6.961528237<br>C 1.240557033 3.563611923 6.963129179<br><br><br><br>Many Thanks<br>Masoud Nahali<br>Sharif University of Technology<br> <br /><hr />Hotmail: Free, trusted and rich email service. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Get it now.</a></body>
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