Dear all, I am doing some calculations on a metallic like molecular, and the calculation is difficult to converge, Here is my input parameter related to SCF:
DM.MixingWeight 0.2 DM.NumberPulay 6 OccupationFunction MP OccupationMPOrder 0 ElectronicTemperature 0.2 eV SolutionMethod diagon PAO.BasisSize DZP MaxSCFIterations 50 # Default value The output file reads: ... siesta: 33 -26300.4143 -26268.7970 -26269.3961 0.3613 -4.6119 siesta: 34 -26305.0178 -26268.9038 -26269.2079 0.3481 -4.5446 siesta: 35 -26355.4387 -26267.3214 -26267.5467 0.3839 -4.4901 siesta: 36 -26290.9171 -26267.4285 -26267.7463 0.2505 -4.8508 siesta: 37 -26287.2880 -26269.0663 -26269.3625 0.1912 -4.7070 siesta: 38 -26295.4103 -26269.7669 -26270.3111 0.3678 -4.8379 siesta: 39 -26288.2333 -26269.8994 -26270.3042 0.2403 -4.8383 siesta: 40 -26315.2774 -26267.6566 -26268.0652 0.3666 -4.5496 siesta: 41 -26295.9319 -26269.5920 -26270.0169 0.3532 -4.5635 siesta: 42 -26313.9082 -26270.0526 -26270.3910 0.3430 -4.3831 siesta: 43 -26287.7596 -26270.6998 -26271.2317 0.3231 -4.8413 siesta: 44 -26286.4640 -26270.9310 -26271.3699 0.2671 -4.7993 siesta: 45 -26287.4259 -26271.5140 -26272.1374 0.3280 -4.6859 siesta: 46 -26292.8319 -26271.4447 -26271.8563 0.2497 -4.6425 siesta: 47 -26329.2402 -26270.5950 -26270.7175 0.3697 -4.5073 siesta: 48 -26287.8238 -26271.0980 -26271.5373 0.3397 -4.6110 siesta: 49 -26308.4006 -26271.2692 -26271.6129 0.3401 -4.4425 Would you please give me some suggestion on how to achieve SCF converge? Thanks a lot. -- Best regards, xianghjun ============================================================= H. J. Xiang Ph.D. Candidate, Hefei National Laboratory For Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China Tel.: 86-551-3606428 Fax.: 86-551-3602969 E-mail: [EMAIL PROTECTED] =============================================================
