Dear Prof.:<br><br>1) I did SO first and then mbj according to your instructions. At the step 'runsp_lapw -NI -i 1' it is always 'NOT converged'. After repeat several times it might be converged. Then I continue mbj according to the userguide and change the PW factor to be 4 instead of 2. In SCF error message will like following:<br>
<br> <br><pre><font>> stop error
lapw0 0804A5A1 Unknown Unknown Unknown
libc.so.6 411A4BD6 Unknown Unknown Unknown
lapw0 0804A694 Unknown Unknown Unknown
lapw0 0807D807 MAIN__ 1662 lapw0.F
lapw0 080F121E Unknown Unknown Unknown
lapw0 080F3892 Unknown Unknown Unknown
lapw0 080DB751 Unknown Unknown Unknown
lapw0 080DBEE6 Unknown Unknown Unknown
lapw0 0810D621 Unknown Unknown Unknown
lapw0 08152865 Unknown Unknown Unknown
lapw0 08153AE9 Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (64): input conversion error, unit 11, file /home/lapw/NiO-test4/NiO-test4.r2v
LAPW0 END
hup: Command not found.
in cycle 2 ETEST: 11.5258089150000000 CTEST: .0628898
MIXER END
MIXER END
CORE END
CORE END
LAPW2 END
LAPW2 END
LAPWSO END
LAPW1 END
LAPW1 END
LAPW0 END
LAPW0 END
hup: Command not found.<br><br>What is the problem? <br>2) If one run SO first error messages are always like these.<br><br>Then I try mbj first with PW factor 4. At the step 'runsp_lapw -NI -i 1' it is always not converged. Run more times until it is converged. Then continue mbj. Everything is good.<br>
But when I add the option of SO similar errors as using PW factor 2 will come out. *.grr file is still empty. The *.ourput0_grr file like following. what shall I do? Thanks! </font> <br></pre><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 : 55.414045 SPHERE CHARGE<br>
L= 2 : -0.000201 SPHERE CHARGE<br> L= 4 : -0.352920 SPHERE CHARGE<br> L= 4 : -1.007952 SPHERE CHARGE<br> L= 6 : -0.006509 SPHERE CHARGE<br> L= 6 : -0.004664 SPHERE CHARGE<br>
L= 6 : -0.004926 SPHERE CHARGE<br> TOTAL= 54.036872<br><br><br> SPHERE= 2 Ni2 <br><br> L= 0 : 55.414044 SPHERE CHARGE<br> L= 2 : -0.000201 SPHERE CHARGE<br>
L= 4 : -0.352920 SPHERE CHARGE<br> L= 4 : -1.007952 SPHERE CHARGE<br> L= 6 : -0.006509 SPHERE CHARGE<br> L= 6 : -0.004664 SPHERE CHARGE<br> L= 6 : -0.004926 SPHERE CHARGE<br>
TOTAL= 54.036871<br><br><br> SPHERE= 3 O <br><br> L= 0 : 30.091146 SPHERE CHARGE<br> L= 1 : -0.009926 SPHERE CHARGE<br> L= 2 : -0.000007 SPHERE CHARGE<br>
L= 3 : -0.001699 SPHERE CHARGE<br> L= 3 : -0.002222 SPHERE CHARGE<br> L= 4 : -0.011320 SPHERE CHARGE<br> L= 4 : -0.032578 SPHERE CHARGE<br> L= 5 : -0.000019 SPHERE CHARGE<br>
L= 5 : -0.000789 SPHERE CHARGE<br> L= 6 : -0.000030 SPHERE CHARGE<br> L= 6 : -0.000022 SPHERE CHARGE<br> L= 6 : -0.000025 SPHERE CHARGE<br> TOTAL= 30.032510<br>
<br><br> SPHERE= 4 O <br><br> L= 0 : 30.091146 SPHERE CHARGE<br> L= 1 : -0.009926 SPHERE CHARGE<br> L= 2 : -0.000007 SPHERE CHARGE<br> L= 3 : -0.001699 SPHERE CHARGE<br>
L= 3 : -0.002222 SPHERE CHARGE<br> L= 4 : -0.011320 SPHERE CHARGE<br> L= 4 : -0.032578 SPHERE CHARGE<br> L= 5 : -0.000019 SPHERE CHARGE<br> L= 5 : -0.000789 SPHERE CHARGE<br>
L= 6 : -0.000030 SPHERE CHARGE<br> L= 6 : -0.000022 SPHERE CHARGE<br> L= 6 : -0.000025 SPHERE CHARGE<br> TOTAL= 30.032510<br><br><br> PLANE WAVE CONTRIBUTION<br>
<br> TOTAL= *************<br><br><br> 2. CONSTANT TERMS (H)<br><br> SPHERE 1 Ni1 = -14.454561<br> SPHERE 2 Ni2 = -14.454562<br> SPHERE 3 O = -2.037403<br>
--------------------------------------------------------------------------------<br><br> TOTAL VALUE =************** (H)<br>:GRR : <;AVERAGE GRAD RHO / RHO>; = **********************<br> ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.03307 0.03307<br>
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000<br>:VZERO:v0,v0c,v0x********** 0.03307********** v5,v5c,v5x********** 0.03307**********<br>:VZERY:v0,v0c,v0x********** 0.00000********** v5,v5c,v5x********** 0.00000**********<br>
:VZERX:v0,v0c,v0x********** 0.07591********** v5,v5c,v5x********** 0.07591**********<br><br><br> =====>;>;>; CPU-TIME SUMMARY<br> TOTAL CPU-TIME USED : 15.9 100. PERCENT<br> TIME MULTIPOLMOMENTS: 0.1 0. PERCENT<br>
TIME COULOMB POT INT: 0.0 0. PERCENT<br> TIME COULOMB POT RMT: 0.0 0. PERCENT<br> TIME COULOMB POT SPH: 0.1 0. PERCENT<br> TIME XCPOT SPHERES : 1.1 7. PERCENT<br>
TIME XCPOT INTERST : 11.1 70. PERCENT<br> TIME TOTAL ENERGY : 0.8 5. PERCENT<br> TIME REAN0, REAN3 : 0.79 0.02<br> TIME REANALYSE : 2.7 17. PERCENT<br>