<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><BR><DIV><DIV>Le 5 avr. 07 à 12:17, Lyudmila Dobysheva a écrit :</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><BLOCKQUOTE type="cite"><P style="margin: 0.0px 0.0px 0.0px 10.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">:WARN<SPAN class="Apple-converted-space"> </SPAN>: X-FORCE for atom <SPAN class="Apple-converted-space"> </SPAN>1 is not zero as required by symmetry:</FONT></P> </BLOCKQUOTE><P style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><BR></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px"><FONT face="Helvetica" size="3" style="font: 12.0px Helvetica">Better send us the struct file, I have never seen this also.</FONT></P> <P style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><BR></P> </BLOCKQUOTE></DIV><BR><DIV>Sorry, I turned back FOR to TOT in case.in2 and the problem vanished away.</DIV><DIV>Etot is not affected by the change and I guess the whole calculation is ok.</DIV><DIV>I still don't catch where this problem came from.</DIV><DIV>the struct-file is attached for you consideration.</DIV><DIV>Cheers,</DIV><DIV>Gilles</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>**********</DIV><DIV>Ti2AlC </DIV><DIV>H 3194_P63/mmc </DIV><DIV> RELA</DIV><DIV> 5.801460 5.801460 26.017800 90.000000 90.000000120.000000</DIV><DIV>ATOM -1: X=0.33333334 Y=0.66666669 Z=0.08339103</DIV><DIV> MULT= 4 ISPLIT= 4</DIV><DIV> -1: X=0.66666666 Y=0.33333235 Z=0.91660897</DIV><DIV> -1: X=0.66666669 Y=0.33333235 Z=0.58339103</DIV><DIV> -1: X=0.33333331 Y=0.66666765 Z=0.41660897</DIV><DIV>Ti NPT= 781 R0=0.00005000 RMT= 2.0600 Z: 22.00000</DIV><DIV>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</DIV><DIV> 0.0000000 1.0000000 0.0000000</DIV><DIV> 0.0000000 0.0000000 1.0000000</DIV><DIV>ATOM -2: X=0.66666700 Y=0.33333300 Z=0.25000000</DIV><DIV> MULT= 2 ISPLIT= 4</DIV><DIV> -2: X=0.33333300 Y=0.66666500 Z=0.75000000</DIV><DIV>Al NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.00000</DIV><DIV>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</DIV><DIV> 0.0000000 1.0000000 0.0000000</DIV><DIV> 0.0000000 0.0000000 1.0000000</DIV><DIV>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000</DIV><DIV> MULT= 2 ISPLIT= 4</DIV><DIV> -3: X=0.00000000 Y=0.00000100 Z=0.50000000</DIV><DIV>C NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 6.00000</DIV><DIV>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</DIV><DIV> 0.0000000 1.0000000 0.0000000</DIV><DIV> 0.0000000 0.0000000 1.0000000</DIV><DIV> 24 NUMBER OF SYMMETRY OPERATIONS</DIV><DIV>-1 0 0 0.00000000</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 1</DIV><DIV>-1 1 0-0.00000100</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 2</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 3</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 4</DIV><DIV> 0-1 0 0.00000000</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 5</DIV><DIV> 0 1 0 0.00000000</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 6</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 7</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 8</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 9</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 10</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 0-1 0.00000000</DIV><DIV> 11</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0 0 1 0.00000000</DIV><DIV> 12</DIV><DIV> 0 1 0 0.00000000</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 13</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 14</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 15</DIV><DIV>-1 0 0 0.00000000</DIV><DIV>-1 1 0-0.00000100</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 16</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 17</DIV><DIV> 0-1 0 0.00000000</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 18</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 19</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 1 0 0.00000000</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 20</DIV><DIV>-1 1 0-0.00000100</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 21</DIV><DIV>-1 0 0 0.00000000</DIV><DIV> 0-1 0 0.00000000</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 22</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 0 0 1 0.50000000</DIV><DIV> 23</DIV><DIV> 1 0 0 0.00000000</DIV><DIV> 1-1 0 0.00000100</DIV><DIV> 0 0-1 0.50000000</DIV><DIV> 24</DIV><DIV><BR 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