Dear Peter Sir and any Expert in the form, Before writing this error I have searched the forum and FAQ and really do not find a way to overcome the issue. On FAQ you have written a nice explanation but I failed to understand it. The most efficient method I found in the past reduction of rmt but now it is also not solving my error. I also used -in1new 2 option with "run_lapw ... -min" command. Itried to change all 0.30 in case.in1 by 0.80 but it was not helpful,
The error is coming for Cubic perovskite when I optimize the structure with "run_lapw ....-min" option (while with min_lapw I am not getting any error). 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Mon Jan 29 01:28:36 IST 2018 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -200.00000 E-top -200.00000 As the error comes from lapw1 so below is scf1 data; cat *.scf1 gives :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cs :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0001: E( 2)= 0.3000 APW+lo :E2_0001: E( 2)= -2.6539 E(BOTTOM)= -3.027 E(TOP)= -2.281 1 2 340 LOCAL ORBITAL :E0_0001: E( 0)= 0.7000 APW+lo :E0_0001: E( 0)= -2.3380 E(BOTTOM)= -3.764 E(TOP)= -0.912 4 5 248 LOCAL ORBITAL :E1_0001: E( 1)= 0.7000 APW+lo :E1_0001: E( 1)= -1.3099 E(BOTTOM)= -3.057 E(TOP)= 0.437 3 4 276 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sn :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo Below id mu case.in1 WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 0.30 0.0000 CONT 1 2 -5.07 0.0001 STOP 1 0 0.30 0.0000 CONT 1 0 -1.66 0.0010 CONT 1 1 0.30 0.0000 CONT 1 1 -0.66 0.0010 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.0000 CONT 1 1 -6.09 0.0001 STOP 1 2 0.30 0.0000 CONT 1 2 -1.55 0.0010 CONT 1 0 0.30 0.0000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 0.30 0.0000 CONT 1 2 -3.33 0.0001 STOP 1 0 0.30 0.0000 CONT 1 0 -1.00 0.0010 CONT 1 1 0.30 0.0000 CONT 1 K-VECTORS FROM UNIT:4 -12.2 1.5 162 red emin/emax/nband Please let me know what additional information I can provide. Thanks and regards Chin S.
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