<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:18pt"><div class="" style="">Dear All</div><div class="" style="">I am making the supercell but i am facing some problem</div><div class="" style=""><br></div><div class="" style="color: rgb(0, 0, 0); font-size: 24px; font-family: 'times new roman', 'new york', times, serif; font-style: normal; background-color: transparent;"><br></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(255, 255, 255);">---</span><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">--> continue with symmetry (old case.struct) or use/edit case.struct_sgroup ? (c/e)</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">c</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">>
symmetry (11:42:54) alpha(3) .lt. 89.8; reset to 90.1</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);"> alpha(2) .gt. 91.0; reset to 90.1</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">0.000u 0.020s 0:00.04 50.0% 0+0k 256+128io 1pf+0w</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">WARNING: YOU MUST MOVE THE ORIGIN (see wa.outputs )</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( case.struct_sgroup )</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">-----> check in wa.outputs the symmetry operations,</span></div><div class="" style=""><span
style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);"> the point symmetries and compare with results from sgroup</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);"> if you find errors (often from rounding errors of positions), apply x patchsymm</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">-----> continue with lstart or edit the wa.struct_st file (c/e/x)</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">c</span></div><div class="" style=""><span style="color: rgb(255, 255, 255); background-color: rgb(0, 0, 0);">STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL </span><span style="background-color: rgb(0, 0, 0);"><span style="color: rgb(255, 255, 255);">(see case.</span><span style="color: rgb(255, 255,
255);">outputs )</span></span></div><div class="" style=""><br></div><div class="" style="color: rgb(0, 0, 0); font-size: 24px; font-family: 'times new roman', 'new york', times, serif; font-style: normal; background-color: transparent;"><br></div><div class="" style="color: rgb(0, 0, 0); font-size: 24px; font-family: 'times new roman', 'new york', times, serif; font-style: normal; background-color: transparent;">Please help me in this regards</div><div class="" style="color: rgb(0, 0, 0); font-size: 24px; font-family: 'times new roman', 'new york', times, serif; font-style: normal; background-color: transparent;">sikander</div><div class="" style=""><br class="" style=""></div><div class="" style=""><br class="" style=""></div></div></body></html>