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