<div id="yiv145765482"> <div>Dear Dr. <strong style="font-weight: normal;">Cottenier and Lyudmila Dobysheva,</strong><br>I used -i 100. It was usefull and my calculation continued and reached lower than 0.0001 and then the scf stoped. </div> <div>thank you for your suggestion.</div> <div>My :DIS converges a value lower than 0.0001</div> <div>Here is the dayfile and :log files. Does it have any problem? I 'm so happy to hear from you.<br>Also, In day file Is It correct to write "LaCrO3A4.vectordn copied" in all itterations?<br>Regards,<br>Najmeh Soltani<br>:log file:<br></div> <div class="MsoPlainText">Wed May 30 22:43:23 PDT 2007> (x) nn -up<br> Wed May 30 22:43:39 PDT 2007> (x) sgroup -up<br> Wed May 30 22:44:33 PDT 2007> (x) nn <br> Wed May 30 22:44:49 PDT 2007> (x) sgroup <br> Wed May 30 22:45:31 PDT 2007> (x) symmetry <br> Wed May 30 22:45:42 PDT 2007> (x) sgroup <br> Wed May 30 22:46:15 PDT 2007> (x) symmetry <br> Wed May 30 22:58:30 PDT
2007> (x) nn -up<br> Wed May 30 22:59:00 PDT 2007> (x) sgroup -up<br> Wed May 30 22:59:40 PDT 2007> (x) symmetry -up<br> Wed May 30 23:04:08 PDT 2007> (x) lstart -up<br> Wed May 30 23:08:44 PDT 2007> (x) kgen <br> Wed May 30 23:08:59 PDT 2007> (x) kgen -up<br> Wed May 30 23:09:17 PDT 2007> (x) dstart -c<br> Wed May 30 23:18:57 PDT 2007> (x) dstart -c -up<br> Wed May 30 23:29:12 PDT 2007> (x) dstart -c -dn<br> Wed May 30 23:38:21 PDT 2007> (x) afminput <br> Wed May 30 23:38:28 PDT 2007> (x) afminput -c -up<br> Wed May 30 23:38:33 PDT 2007> (x) afminput -c -up<br> Sat Jun<span style=""> </span>2 22:37:38 PDT 2007> (x) afminput <br> Sat Jun<span style=""> </span>2 22:37:41 PDT 2007> (x) afminput -c -up<br> ><span style=""> </span>(runafm_lapw) options: -h<br> ><span style=""> </span>(runafm_lapw) options: -in1orig -in1new 3 -ql 0.05 -cc 0.0001 -i 100 -NI<br> Sat Jun<span style="">
</span>2 22:52:57 PDT 2007> (x) lapw0 <br> Sat Jun<span style=""> </span>2 22:53:51 PDT 2007> (x) lapw1 -c -up<br> Sat Jun<span style=""> </span>2 23:08:03 PDT 2007> (x) lapw2 -c -up<br> Sat Jun<span style=""> </span>2 23:10:19 PDT 2007> (x) clmcopy <br> Sat Jun<span style=""> </span>2 23:10:21 PDT 2007> (x) lcore -up<br> Sat Jun<span style=""> </span>2 23:10:22 PDT 2007> (x) lcore -dn<br> Sat Jun<span style=""> </span>2 23:10:24 PDT 2007> (x) mixer <br></div><div class="MsoPlainText">this itteration repeats. <br></div><br>Day file: <div class="MsoPlainText">><span style=""> </span><span style="color: rgb(255, 0, 0);">stop</span><br> CHARGE convergence:<span style=""> </span>1 0.0001 -.0000456<br> :ENERGY convergence:<span style=""> </span>0 0 .0000125000000000<br> ><span style=""> </span>mixer<span style=""> </span>(07:30:01) 11.920u 1.088s 0:13.86
93.7%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lcore -dn<span style=""> </span>(07:29:59) 0.684u 0.012s 0:00.68 101.4%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lcore -up<span style=""> </span>(07:29:58) 0.668u 0.032s 0:00.70 98.5%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>clmcopy<span style=""> </span>(07:29:57) 1.436u 0.060s 0:01.50 99.3%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lapw2 -c -up<span style=""> </span><span style=""> </span>(07:27:41) 123.507u 3.952s 2:15.90 93.7%<span style=""> </span>0+0k 0+0io 0pf+0w<br> LaCrO3A4.vectordn copied ?????????<br> ><span style=""> </span>lapw1<span style=""> </span>-c -up<span
style=""> </span><span style=""> </span>(07:13:15) 810.150u 6.508s 14:24.57 94.4%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lapw0 <span style=""> </span>(07:12:30) 39.774u 0.536s 0:42.92 93.8%<span style=""> </span>0+0k 0+0io 0pf+0w<br> <br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 29 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 07:12:30 PDT 2007) <span style=""> </span>(72/12 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0000306<br> :ENERGY convergence:<span style=""> </span>0 0 .0000055000000000<br> ><span style=""> </span>mixer<span style=""> </span>(07:12:16) 12.036u 1.076s 0:13.81 94.8%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lcore -dn<span
style=""> </span>(07:12:15) 0.692u 0.016s 0:00.70 100.0%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lcore -up<span style=""> </span>(07:12:14) 0.668u 0.036s 0:00.68 101.4%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>clmcopy<span style=""> </span>(07:12:12) 1.352u 0.076s 0:01.44 98.6%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lapw2 -c -up<span style=""> </span><span style=""> </span>(07:09:53) 127.703u 3.936s 2:19.35 94.4%<span style=""> </span>0+0k 0+0io 0pf+0w<br> LaCrO3A4.vectordn copied ???????<br> ><span style=""> </span>lapw1<span style=""> </span>-c -up<span style=""> </span><span style=""> </span>(06:55:33) 803.826u 6.268s 14:18.67 94.3%<span style=""> </span>0+0k
0+0io 0pf+0w<br> ><span style=""> </span>lapw0 <span style=""> </span>(06:54:48) 40.598u 0.596s 0:43.35 94.9%<span style=""> </span>0+0k 0+0io 0pf+0w<br> <br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 28 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 06:54:48 PDT 2007) <span style=""> </span>(73/13 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0000628<br> :ENERGY convergence:<span style=""> </span>0 0 .0000195000000000<br> ><span style=""> </span>mixer<span style=""> </span>(06:54:35) 10.968u 1.136s 0:12.79 94.5%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lcore -dn<span style=""> </span>(06:54:33) 0.688u 0.040s 0:00.71 101.4%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span
style=""> </span>lcore -up<span style=""> </span>(06:54:32) 0.676u 0.036s 0:01.09 64.2%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>clmcopy<span style=""> </span>(06:54:30) 1.428u 0.064s 0:01.47 100.6%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lapw2 -c -up<span style=""> </span><span style=""> </span>(06:52:12) 126.207u 3.984s 2:18.37 94.0%<span style=""> </span>0+0k 0+0io 0pf+0w<br> LaCrO3A4.vectordn copied ???????????<br> ><span style=""> </span>lapw1<span style=""> </span>-c -up<span style=""> </span><span style=""> </span>(06:37:23) 824.831u 7.180s 14:48.21 93.6%<span style=""> </span>0+0k 0+0io 0pf+0w<br> ><span style=""> </span>lapw0 <span style=""> </span>(06:36:37) 41.114u 0.508s 0:43.36 95.9%<span
style=""> </span>0+0k 0+0io 0pf+0w<br> <br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 27 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 06:36:37 PDT 2007) <span style=""> </span>(74/14 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0002612<br> :ENERGY convergence:<span style=""> </span>0 0 .0000130000000000<br><br> <br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 26</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 06:18:39 PDT 2007) <span style=""> </span>(75/15 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0003322<br> :ENERGY convergence:<span style=""> </span>0 0 .0000215000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle
25 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 06:00:55 PDT 2007) <span style=""> </span>(76/16 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0008245<br> :ENERGY convergence:<span style=""> </span>0 0 .0000110000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 24 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 05:43:11 PDT 2007) <span style=""> </span>(77/17 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0009714<br> :ENERGY convergence:<span style=""> </span>0 0 .0000100000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 23 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 05:25:31 PDT 2007) <span
style=""> </span>(78/18 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0033030<br> :ENERGY convergence:<span style=""> </span>0 0 .0000510000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 22</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 05:07:47 PDT 2007) <span style=""> </span>(79/19 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0036752<br> :ENERGY convergence:<span style=""> </span>0 0 .0001445000000000<br> <span style=""> <span style="color: rgb(255, 64, 64);"> </span></span><span style="color: rgb(255, 64, 64);">cycle 21</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 04:50:05 PDT 2007) <span style=""> </span>(80/20 to go)<br> <br> <span style="">
</span>restart<br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0054586<br> :ENERGY convergence:<span style=""> </span>0 0 .0000765000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 20 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 04:32:06 PDT 2007) <span style=""> </span>(81/1 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0060405<br> :ENERGY convergence:<span style=""> </span>0 0 .0020235000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 19</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 04:14:05 PDT 2007) <span style=""> </span>(82/2 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0165918<br> :ENERGY convergence:<span style=""> </span>0 0
.0047700000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 18</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 03:56:10 PDT 2007) <span style=""> </span>(83/3 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0456980<br> :ENERGY convergence:<span style=""> </span>0 0 .0020470000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 17</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 03:38:17 PDT 2007) <span style=""> </span>(84/4 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0509654<br> :ENERGY convergence:<span style=""> </span>0 0 .0040380000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 16</span> <span
style=""> </span>(Sun Jun<span style=""> </span>3 03:20:27 PDT 2007) <span style=""> </span>(85/5 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0535582<br> :ENERGY convergence:<span style=""> </span>0 0 .0084400000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 15</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 03:02:34 PDT 2007) <span style=""> </span>(86/6 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .0563994<br> :ENERGY convergence:<span style=""> </span>0 0 .0124170000000000<br> <span style=""> <span style="color: rgb(255, 64, 64);"> </span></span><span style="color: rgb(255, 64, 64);">cycle 14</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 02:44:40 PDT 2007) <span
style=""> </span>(87/7 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .1023239<br> :ENERGY convergence:<span style=""> </span>0 0 .0298890000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 13 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 02:26:46 PDT 2007) <span style=""> </span>(88/8 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .2169767<br> :ENERGY convergence:<span style=""> </span>0 0 .0173320000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 12</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 02:09:02 PDT 2007) <span style=""> </span>(89/9 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .2335407<br> :ENERGY
convergence:<span style=""> </span>0 0 .0084325000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 11</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 01:51:20 PDT 2007) <span style=""> </span>(90/10 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .2389637<br> :ENERGY convergence:<span style=""> </span>0 0 .0773130000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 10</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 01:33:38 PDT 2007) <span style=""> </span>(91/11 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .2563559<br> :ENERGY convergence:<span style=""> </span>0 0 .0930360000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle
9</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 01:15:55 PDT 2007) <span style=""> </span>(92/12 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .2892165<br> :ENERGY convergence:<span style=""> </span>0 0 .0445370000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 8 </span><span style=""> </span>(Sun Jun<span style=""> </span>3 00:58:18 PDT 2007) <span style=""> </span>(93/13 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .3866220<br> :ENERGY convergence:<span style=""> </span>0 0 .1479640000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 7</span> <span style=""> </span>(Sun Jun <span style=""> </span>3 00:40:38 PDT 2007) <span
style=""> </span>(94/14 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .4372318<br> :ENERGY convergence:<span style=""> </span>0 0 .3725290000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 6</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 00:23:02 PDT 2007) <span style=""> </span>(95/15 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .4758360<br> :ENERGY convergence:<span style=""> </span>0 0 .7205205000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 5</span> <span style=""> </span>(Sun Jun<span style=""> </span>3 00:05:21 PDT 2007) <span style=""> </span>(96/16 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .5802158<br> :ENERGY
convergence:<span style=""> </span>0 0 .9099475000000000<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 4</span> <span style=""> </span>(Sat Jun<span style=""> </span>2 23:47:29 PDT 2007) <span style=""> </span>(97/17 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 .6712746<br> :ENERGY convergence:<span style=""> </span>0 0 1.1068930000000000<br><span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 3 </span><span style=""> </span>(Sat Jun<span style=""> </span>2 23:27:48 PDT 2007) <span style=""> </span>(98/18 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 0<br> :ENERGY convergence:<span style=""> </span>0 0 0<br><span style=""> <span style="color: rgb(255, 64, 64);"> </span></span><span
style="color: rgb(255, 64, 64);">cycle 2 </span><span style=""><span style="color: rgb(255, 64, 64);"> </span> </span>(Sat Jun<span style=""> </span>2 23:10:33 PDT 2007) <span style=""> </span>(99/19 to go)<br> <br> :CHARGE convergence:<span style=""> </span>0 0.0001 0<br> :ENERGY convergence:<span style=""> </span>0 0 0<br> <span style=""> </span><span style="color: rgb(255, 64, 64);">cycle 1</span> <span style=""> </span>(Sat Jun<span style=""> </span>2 22:52:57 PDT 2007) <span style=""> </span>(100/20 to go)<br> <br> <span style=""> </span>start <span style=""> </span>(Sat Jun<span style=""> </span>2 22:52:57 PDT 2007) with lapw0 (100/20 to go)<br> <br> on linux with PID 9407<br> Calculating LaCrO3A4 in /home/Anti/LaCrO3A4<br> </div> <div> <br></div> <div> </div></div><!-- SpaceID=150500004
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