Dear Wien2k,<br><br> I am trying to run SO in magnetic case. In non-magnetic case SO completed with out any error. In magnetic case i got error like below when i run "runsp_lapw -so".<br> <br><br>
<span style="color:rgb(255,0,0)">LAPW0 END<br> LAPW1 END<br> LAPW1 END<br>LAPWSO END<br>L2main - QTL-B Error</span><br clear="all"><br>After this i checked all error files which are dndstart.error, dnlapw1.error, dstart.error, lapw0.error, lapwso.error, updstart.error, uplapw1.error. But in "uplapw2.error file " only I found like below. In remaining error files nothing was wrtten.<br>
<br><span style="color:rgb(255,0,0)">Error in LAPW2<br> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files</span><br><br>After this i checked all scf files which are GGA-mag-so.scf GGA-mag-so.scf0 GGA-mag-so.scf1dn GGA-mag-so.scf1up GGA-mag-so.scf2up GGA-mag-so.scfso<br>
<br>In GGA-mag-so.scf file nothing was written.<br><br>In GGA-mag-so.scf0 file no warning came.<br><br>In GGA-mag-so.scf1dn file, i found the warning like below<br><br><span style="color:rgb(255,0,0)">:WAR : 34 EIGENVALUES BELOW THE ENERGY -9.00000<br>
********************************************************<br><br>:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 28 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 28 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000</span><br><br>In GGA-mag-so.scf1up file also i found same warning as below<br><br><span style="color:rgb(255,0,0)">:WAR : 34 EIGENVALUES BELOW THE ENERGY -9.00000<br>
********************************************************<br><br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 29 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>:WAR : 31 EIGENVALUES BELOW THE ENERGY -9.00000<br>
:WAR : 30 EIGENVALUES BELOW THE ENERGY -9.00000<br></span><br><br>In GGA-mag-so.scf2up file, i found the warning as like below <br><br><span style="color:rgb(255,0,0)">:WARN : QTL-B value eq. 30.30 in Band of energy -3.51398 ATOM= 3 L= 2<br>
:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch</span>)<br><br><br>In GGA-mag-so.scfso file no warning i found.<br><br><br>I am giving my case.in1 file and case.inso file<br>
<br>case.in1 file is shown below<br><br><span style="color:rgb(255,0,0)">WFFIL EF=.3000 (WFFIL, WFPRI, ENFIL, SUPWF)<br> 9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.000 CONT 1<br> 0 -3.72 0.001 STOP 1<br> 1 -2.07 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
0 0.30 0.000 CONT 1<br> 0 -4.35 0.001 STOP 1<br> 1 -2.58 0.002 CONT 1<br> 1 0.30 0.000 CONT 1<br> 2 0.30 0.005 CONT 1<br> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
1 0.30 0.000 CONT 1<br> 1 -4.80 0.001 STOP 1<br> 0 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 5.0 95 emin/emax/nband<br></span><br><br>case.inso file is shown below<br><br><span style="color:rgb(255,0,0)">WFFIL<br>
4 0 0 llmax,ipr,kpot<br>-10 1.5 Emin, Emax<br> 0 0 1 h,k,l (direction of magnetization)<br> 2 number of atoms with RLO<br>1 -2.07 0.002 CONT atom-number, E-param for RLO<br>
2 -2.58 0.002 CONT atom-number, E-param for RLO<br>1 3 number of atoms without SO, atomnumbers</span><br><br><br>These are the details which i have. How much value of E and L can i take to resolve the problem.<br>
<br>I tried with different values. But i didn't get.<br><br>I am thinking that the people who are doing spin orbit calculations may know the problem. Please suggest me how to resolve the problem.<br><br>Thanking you in advance.....<br>
<br>