Hi, all. I am using runfsm_lawp for fixed-spin-moment calculation. In the issue, get error lapw2 : 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.62380 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 136.12300 'FERMI' - ENERGY OF UPPER BOUND : 0.62380 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 136.12918 'FERMI' - ADD 134.51646 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000 'FERMI' - NOS ************************************************** ---------------------------------------------------------------- my .in1c: WFFIL (WFPRI, SUPWF) 9.000000 12 6 (R-MT*K-MAX; MAX L IN WF, V-NMT .42389 5 0 global e-param with N other choices, napw 0 0.258 0.000 CONT 1 0 -6.952 0.001 STOP 1 1 0.421 0.000 CONT 1 1 -4.041 0.001 STOP 1 2 0.483 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.257 0.000 CONT 1 0 -6.952 0.001 STOP 1 1 0.421 0.000 CONT 1 1 -4.041 0.001 STOP 1 2 0.483 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.263 0.000 CONT 1 0 -6.928 0.001 STOP 1 1 0.417 0.000 CONT 1 1 -4.018 0.001 STOP 1 2 0.502 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.263 0.000 CONT 1 0 -6.928 0.001 STOP 1 1 0.417 0.000 CONT 1 1 -4.018 0.001 STOP 1 2 0.502 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.272 0.000 CONT 1 0 -5.775 0.001 STOP 1 1 0.413 0.000 CONT 1 1 -3.281 0.001 STOP 1 2 0.498 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.272 0.000 CONT 1 0 -5.775 0.001 STOP 1 1 0.412 0.000 CONT 1 1 -3.281 0.001 STOP 1 2 0.498 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.270 0.000 CONT 1 0 -5.786 0.001 STOP 1 1 0.412 0.000 CONT 1 1 -3.281 0.001 STOP 1 2 0.498 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.270 0.000 CONT 1 0 -5.786 0.001 STOP 1 1 0.418 0.000 CONT 1 1 -3.291 0.001 STOP 1 2 0.488 0.000 CONT 1 .42389 5 0 global e-param with N other choices, napw 0 0.270 0.000 CONT 1 0 -5.786 0.001 STOP 1 1 0.418 0.000 CONT 1 1 -3.291 0.001 STOP 1 2 0.488 0.000 CONT 1 K-VECTORS FROM UNIT:4 -11.5 2.0 188 emin/emax/nband ---------------------------------------------------------------- my .in2c: FOR (TOT,FOR,QTL,EFG,FERMI) -11.5 136.1 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 12.00 GMAX NOFILE FILE/NOFILE write recprlist Probably not have enough eigenvalues to fill in all electrons? Thank.
-- Sergey Yablonovsky mailto:sy at imag.kiev.ua