<html><head><meta http-equiv="content-type" content="text/html; charset=ISO-8859-1"><style>body { line-height: 1.5; }blockquote { margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em; }div.foxdiv20151027160350345005 { }body { font-family: 'Segoe UI'; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span><div style="font-size: 14px; line-height: 21px;">Dear Matic, </div><div style="font-size: 14px; line-height: 21px;"><br></div><div style="font-size: 14px; line-height: 21px;">Thanks for your patient explanation!</div><div style="font-size: 14px; line-height: 21px;">There are only two very small negative values in the final coordinates. My crystal is a kind of amino acid. In one unit cell, there are two molecules. <span style="line-height: 1.5;">In my input file, there is no negative values in atomic coordinates, but the boundary still can </span><span style="background-color: window; line-height: 1.5;">apparently</span><span style="line-height: 1.5;"> break the chemical bonds.</span></div><div style="font-size: 14px; line-height: 21px;"><br></div><div style="font-size: 14px; line-height: 21px;">Input:</div><div style="font-size: 14px; line-height: 21px;"><span segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="" style="font-family: '';">&CONTROL<br> title = '2015971-Asparticacid'<br> calculation = 'vc-relax'<br> restart_mode = 'from_scratch'<br> outdir = '/home/yinli/aspartic_acid/vc-relax/test1' ,<br> wfcdir = '/home/yinli/aspartic_acid/vc-relax/test1' ,<br> pseudo_dir = '/home/yinli/espresso-5.1.1/pseudo/' ,<br> prefix = '2015971-Asparticacid'<br> etot_conv_thr = 5.0d-7 ,<br> forc_conv_thr = 5.0d-4 ,<br> nstep = 1500<br> /<br> &SYSTEM<br> ibrav = -12<br> celldm(1) = 9.663114537963445<br> celldm(2) = 1.350523125061113, celldm(3) = 1.484795150092891<br> celldm(5) = -0.185014881113262<br> nat = 32<br> ntyp = 4<br> ecutwfc = 60<br> ecutrho = 600<br> occupations = 'fixed'<br> /<br> &ELECTRONS<br> electron_maxstep = 200<br> conv_thr = 1.0D-10<br> diago_thr_init = 1e-4<br> startingpot = 'atomic'<br> startingwfc = 'atomic'<br> mixing_mode = 'plain'<br> mixing_beta = 0.5<br> mixing_ndim = 8<br> diagonalization = 'david'<br> /<br>&IONS<br> ion_dynamics = 'bfgs'<br> /<br>&CELL<br> cell_dynamics = 'bfgs'<br> /<br>ATOMIC_SPECIES<br> H 1.00794 H.blyp-van_ak.UPF <br> C 12.01070 C.blyp-van_ak.UPF <br> N 14.00670 N.blyp-van_ak.UPF <br> O 15.99940 O.blyp-van_ak.UPF <br><br>ATOMIC_POSITIONS crystal<br> N 0.858300000000000 0.978000000000000 0.316200000000000<br> H 0.029000000000000 0.914000000000000 0.388000000000000<br> H 0.810000000000000 0.100000000000000 0.389000000000000<br> H 0.900000000000000 0.022000000000000 0.188000000000000<br> C 0.634800000000000 0.836000000000000 0.295200000000000<br> C 0.560500000000000 0.796000000000000 0.478600000000000<br> C 0.715600000000000 0.644000000000000 0.219800000000000<br> C 0.793000000000000 0.659000000000000 0.037800000000000<br> O 0.749700000000000 0.784000000000000 0.609500000000000<br> O 0.318400000000000 0.771000000000000 0.481700000000000<br> O 0.002000000000000 0.593000000000000 0.008500000000000<br> O 0.612500000000000 0.744000000000000 0.916100000000000<br> H 0.468000000000000 0.898000000000000 0.207000000000000<br> H 0.881000000000000 0.578000000000000 0.313000000000000<br> H 0.541000000000000 0.556000000000000 0.207000000000000<br> H 0.679000000000000 0.750000000000000 0.797000000000000<br> N 0.141700000000000 0.478000000000000 0.683800000000000<br> H 0.971000000000000 0.414000000000000 0.612000000000000<br> H 0.190000000000000 0.600000000000000 0.611000000000000<br> H 0.100000000000000 0.522000000000000 0.812000000000000<br> C 0.365200000000000 0.336000000000000 0.704800000000000<br> C 0.439500000000000 0.296000000000000 0.521400000000000<br> C 0.284400000000000 0.144000000000000 0.780200000000000<br> C 0.207000000000000 0.159000000000000 0.962200000000000<br> O 0.250300000000000 0.284000000000000 0.390500000000000<br> O 0.681600000000000 0.271000000000000 0.518300000000000<br> O 0.998000000000000 0.093000000000000 0.991500000000000<br> O 0.387500000000000 0.244000000000000 0.083900000000000<br> H 0.532000000000000 0.398000000000000 0.793000000000000<br> H 0.119000000000000 0.078000000000000 0.687000000000000<br> H 0.459000000000000 0.056000000000000 0.793000000000000<br> H 0.321000000000000 0.250000000000000 0.203000000000000<br><br>K_POINTS automatic<br>3 2 2 0 0 0<br></span></div></div>
<div><br></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="margin: 10px; font-family: verdana; font-size: 15px;"><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/36271</span></div></span></div>
<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div><div class="FoxDiv20151027160350345005"><blockquote cite="mid:2015102714473692451475@gmail.com" type="cite" style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div><br></div></blockquote></blockquote>
</div></div></blockquote>
</body></html>