Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14 No.) spacegroup. I first did a simple GGA calculation and found correct moment and DOSes. Then starting with the GGA calculation I started doing initialization for SO calculation with "initso_lapw". I chose (0 0 1) magnetization direction as I need and then increased "emax " in case.in1 file and then comes the option:<br>
<br>Do you have a spinpolarized case (and want to run symmetso) ?(y/N)<br><br>and I gave y (yes). And then a file opens where I found:<br>{<br> LATSYM done<br> 347 SCSO s-o calc. M|| 0.00 0.00 1.00<br>
348 Sr : 16 Atome, Index 1 bis 16<br> 349 Cr : 8 Atome, Index 17 bis 24<br> 350 Sb : 8 Atome, Index 25 bis 32<br> 351 O : 16 Atome, Index 33 bis 48<br> 352 O : 16 Atome, Index 49 bis 64<br>
353 O : 16 Atome, Index 65 bis 80<br> 354 RSTRUCT done<br> 355 number of atoms: 80<br> 356 <br> 357 ATOM: -1<br> 358 check whether the operations form a group<br> 359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE:<br>
360 i<br> 361 j<br> 362 no pointgroup found, isym = 0<br> 363 lm:<br> 364 ==============================================<br> 365 <br> 366 ATOM: -2<br> 367 Cr G 1 oper. # 2 -1 GM=<br>
368 check whether the operations form a group<br> 369 !! SYMM. OP. DO NOT FORM A GROUP !!<br> 370 i 1<br> 371 j<br> 372 1 0<br> 373 pointgroup is 1 (neg. iatnr!!)<br> 374 axes should be: any<br>
375 z-rotation vector: 0.0000 0.0000 1.0000<br> 376 y-rotation vector: 0.0000 0.0000 0.0000 0<br> 377 WARNING: LOCAL ROTATION MATRIX CHANGED<br> 378 LOCAL ROT MATRIX: NEW OLD<br>
379 1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000<br> 380 0.0000000 1.0000000 0.0000000 0.0000000-1.0000000 0.0000000<br> 381 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000-1.0000000<br>
382 lm: 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6<br>
383 ============================================== }<br><br>Then it was asking me : Do you want to use the new structure for SO calculations ? (y/N)<br>I did y (yes) and I found:<br>{<br>We run KGEN to generate a new kmesh for the SO calculation:<br>
forrtl: severe (24): end-of-file during read, unit 20, file /home/santu/ACSO/TRY/test/SCSO/SCSO.struct<br>Image PC Routine Line Source <br>kgen 000000000045A997 Unknown Unknown Unknown<br>
kgen 0000000000458D5E Unknown Unknown Unknown<br>kgen 000000000044D798 Unknown Unknown Unknown<br>kgen 000000000042F4B7 Unknown Unknown Unknown<br>
kgen 000000000042F120 Unknown Unknown Unknown<br>kgen 00000000004193F3 Unknown Unknown Unknown<br>kgen 000000000040375D Unknown Unknown Unknown<br>
kgen 0000000000402E2A Unknown Unknown Unknown<br>libc.so.6 0000003C31E1D8B4 Unknown Unknown Unknown<br>kgen 0000000000402D6A Unknown Unknown Unknown<br>
0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>error: command /home/santu/bin/kgen kgen.def failed }<br><br>Then in case.struct file A and O ions are missing with only 4 atoms B and B', but it was still showing : 6 4_P2 in the case.struct file<br>
<br>that means 6 atoms should be into the file. <br><br><br>Could any one please tell me what is the actual reason behind it and how can I solve it. My information may looks ugly but according to the rule of this forum I have to give you all the information that is why I have tried to give all informations I faced. <br>
<br>I tried to find the answer from forum's other frequently asked questions but I did not get it. <br><br>So Could any one please give me the reason for this problem. Thanks in advance.<br><br><br><br>Santu Baidya<br>
PhD Student<br>SNBNCBS<br>Kolkata-700098<br><br><br><br clear="all"><br>-- <br><b>"The happiest people do not always have the best of
all,</b>
<b> they simply appreciate what they find on
their way!!!" SANTU<br></b><br>