Dear Prof. Blaha:<br><br>Sorry! I have to ask again!<br>Last time I attach a big file to the question and probably most parts of the file are deleted.<br><br>I copy the end of the file *.output0_grr at following in which many values are ****. I don't know where is the problem. Please check it. Thanks!<br>
<br> <br><br><br> ------------------------------<br> T O T A L E N E R G Y<br> ------------------------------<br><br><br> 1. DENSITY-POTENTIAL INTEGRALS (H)<br>
<br> SPHERE= 1 Ni1 <br><br> L= 0 : 55.426488 SPHERE CHARGE<br> L= 2 : -0.000459 SPHERE CHARGE<br> L= 4 : -0.353018 SPHERE CHARGE<br> L= 4 : -1.015252 SPHERE CHARGE<br>
L= 6 : -0.006943 SPHERE CHARGE<br> L= 6 : -0.004000 SPHERE CHARGE<br> L= 6 : -0.004799 SPHERE CHARGE<br> TOTAL= 54.042018<br><br><br> SPHERE= 2 Ni2 <br>
<br> L= 0 : 55.426487 SPHERE CHARGE<br> L= 2 : -0.000459 SPHERE CHARGE<br> L= 4 : -0.353018 SPHERE CHARGE<br> L= 4 : -1.015252 SPHERE CHARGE<br>
L= 6 : -0.006943 SPHERE CHARGE<br> L= 6 : -0.004000 SPHERE CHARGE<br> L= 6 : -0.004799 SPHERE CHARGE<br> TOTAL= 54.042017<br><br><br> SPHERE= 3 O <br>
<br> L= 0 : 30.073783 SPHERE CHARGE<br> L= 1 : -0.009964 SPHERE CHARGE<br> L= 2 : -0.000070 SPHERE CHARGE<br> L= 3 : -0.001574 SPHERE CHARGE<br>
L= 3 : -0.002201 SPHERE CHARGE<br> L= 4 : -0.011482 SPHERE CHARGE<br> L= 4 : -0.032650 SPHERE CHARGE<br> L= 5 : -0.000015 SPHERE CHARGE<br> L= 5 : -0.000797 SPHERE CHARGE<br>
L= 6 : -0.000026 SPHERE CHARGE<br> L= 6 : -0.000016 SPHERE CHARGE<br> L= 6 : -0.000025 SPHERE CHARGE<br> TOTAL= 30.014963<br><br><br> SPHERE= 4 O <br>
<br> L= 0 : 30.073783 SPHERE CHARGE<br> L= 1 : -0.009964 SPHERE CHARGE<br> L= 2 : -0.000070 SPHERE CHARGE<br> L= 3 : -0.001574 SPHERE CHARGE<br>
L= 3 : -0.002201 SPHERE CHARGE<br> L= 4 : -0.011482 SPHERE CHARGE<br> L= 4 : -0.032650 SPHERE CHARGE<br> L= 5 : -0.000015 SPHERE CHARGE<br> L= 5 : -0.000797 SPHERE CHARGE<br>
L= 6 : -0.000026 SPHERE CHARGE<br> L= 6 : -0.000016 SPHERE CHARGE<br> L= 6 : -0.000025 SPHERE CHARGE<br> TOTAL= 30.014963<br> <br><br> PLANE WAVE CONTRIBUTION<br>
<br> TOTAL= *************<br><br><br> 2. CONSTANT TERMS (H)<br><br> SPHERE 1 Ni1 = -14.458122<br> SPHERE 2 Ni2 = -14.458123<br> SPHERE 3 O = -2.032486<br>
--------------------------------------------------------------------------------<br><br> TOTAL VALUE =************** (H)<br>:GRR : <AVERAGE GRAD RHO / RHO> = **********************<br> ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.03323 0.03323<br>
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000<br>:VZERO:v0,v0c,v0x********** 0.03323********** v5,v5c,v5x********** 0.03323**********<br>:VZERY:v0,v0c,v0x********** 0.00000********** v5,v5c,v5x********** 0.00000**********<br>
:VZERX:v0,v0c,v0x********** 0.07609********** v5,v5c,v5x********** 0.07609**********<br><br><br> =====>>> CPU-TIME SUMMARY<br> TOTAL CPU-TIME USED : 2.6 100. PERCENT<br> TIME MULTIPOLMOMENTS: 0.1 2. PERCENT<br>
TIME COULOMB POT INT: 0.0 1. PERCENT<br> TIME COULOMB POT RMT: 0.0 0. PERCENT<br> TIME COULOMB POT SPH: 0.1 3. PERCENT<br> TIME XCPOT SPHERES : 1.1 45. PERCENT<br>
TIME XCPOT INTERST : 0.9 36. PERCENT<br> TIME TOTAL ENERGY : 0.1 4. PERCENT<br> TIME REAN0, REAN3 : 0.09 0.01<br> TIME REANALYSE : 0.2 10. PERCENT<br>
<br>The dayfile look like this:<br><br><pre> start (Tue Feb 14 11:53:57 CST 2012) with lapw0 (100/99 to go)
cycle 1 (Tue Feb 14 11:53:57 CST 2012) (100/99 to go)
> lapw0 -grr (11:53:57) 2.5u 0.2s 0:02.89 98.6% 0+0k 0+7320io 0pf+0w
> lapw0 (11:54:00) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> stop error<br><br>Thanks again!<br><br>best regards<br><br></pre><br>