<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Dmitrii, <div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">Should I just take absolute sum of CELL_TOP| by Vector a, b, and c for correct abc cell parameters (see output with error and cell_top section below)?</div></blockquote><div><br class=""></div><div>no this is definitely not the way to go. How did you obtain the given lattice vectors in the first place? </div><div>Since the cell has to be commensurate wrt to your periodic boundary conditions, they can not be </div><div>simply obtained by "visual inspection“. </div><div><br class=""></div><div>Greetings, </div><div>Thomas</div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Dmitrii<br class=""><div class=""><br class=""></div><div class="">...</div><div class=""><div class=""> [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03</div><div class=""> </div><div class=""><br class=""></div><div class=""> CELL_TOP| Volume [angstrom^3]: 21621.753</div><div class=""> CELL_TOP| Vector a [angstrom 23.070 0.000 0.000 |a| = 23.070</div><div class=""> CELL_TOP| Vector b [angstrom -10.822 18.744 0.000 |b| = 21.644</div><div class=""> CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000</div><div class=""> CELL_TOP| Angle (b,c), alpha [degree]: 90.000</div><div class=""> CELL_TOP| Angle (a,c), beta [degree]: 90.000</div><div class=""> CELL_TOP| Angle (a,b), gamma [degree]: 120.000</div><div class=""> CELL_TOP| Numerically orthorhombic: NO</div><div class=""> WARNING| Particles: 114 10 at distance [au]: 0.00000000 less than: 0.01889726; increase EMAX_SPLINE.</div><div class=""><br class=""></div><div class=""> *******************************************************************************</div><div class=""> * ___ *</div><div class=""> * / \ *</div><div class=""> * [ABORT] *</div><div class=""> * \___/ GEOMETRY wrong or EMAX_SPLINE too small! *</div><div class=""> * | *</div><div class=""> * O/| *</div><div class=""> * /| | *</div><div class=""> * / \ fist_neighbor_lists.F:607 *</div><div class=""> *******************************************************************************</div></div></div><div class=""><br class="webkit-block-placeholder"></div>
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div>
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