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Dear Wien2k users and developers,<br><br>I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 3 face-centered)<br> explicitly given and no symmetry considered. <br>I have made the initialization skipping executing the symmetry shell.<br>every thing goes ok during the initialization until executing the starting density:<br>density.error file is produced:<br><font style="" color="#aa0000"> 'ROTDEF' - no symmetry operation found.
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<font style="" color="#aa0000">'ROTDEF' - for jatom, index 1 1
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<font style="" color="#aa0000">'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000
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<font style="" color="#aa0000">'ROTDEF' - atomposition of index 0.0000000 0.0000000 0.0000000
</font> <br><br> How can I proceed if I want to not use any kind of symmetry? please see below my mater input struct file <br> <br><br>P LATTICE,NONEQUIV.ATOMS: 4<br>MODE OF CALC=RELA unit=bohr<br> 7.653000 7.653000 7.653000 90.000000 90.000000 90.000000<br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT= 8<br>Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000<br> MULT= 1 ISPLIT= 8<br>Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000<br> MULT= 1 ISPLIT= 8<br>Al NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 13.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 8 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 4<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 6<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.00000000<br> 7<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 8<br><br>thanks in advance and best regards <br><font style="font-size: 10pt;" size="2" face="Comic Sans MS">--------------------------------------------------------------------------------------------------</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> Abedalhasan BREIDI</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> PhD student in Condensed Matter</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> Université de Metz - Institut de Physique</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> Adresse:1 Boulevard Arago- BP 87811</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> 57078 METZ CEDEX 3 - FRANCE</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> http://www.univ-metz.fr/recherche/labos/lpmd/</font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"><br></font><font style="font-size: 10pt;" size="2" face="Comic Sans MS"> Abedalhasan.breidi@univ-metz.fr</font><font style="" face="Comic Sans MS"><br></font><font style="" face="Comic Sans MS">----------------------------------------------------------------------------------------------------</font><br><br><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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