Dear Prof. Blaha;<br><br>Thanks for your reply!<br><br>The email include two parts;<br>1.
Calculate mbj first then add the SO. lapw0 generate the *.grr. I
attached the final part of the *.output0-grr file in which there are a lot of * in the email. Please check it.<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>Thanks!<br>Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' one will get the error 'the energy is not converged'.<br><br>best regards <br><br>