Dear users, I have been trying to optimize the volume for a Ti 111 slab and have run into problems (struct file attached at the end). The UG mentions the topic but I’m still not sure. Here’s the situation in short (I hope):
I first tried a volume optimization (using the built-in script) at -6.0, -4.0, -2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but got the error 'SELECT' - no energy limits found for atom 2 L= 0 'SELECT' - E-bottom 0.58302 E-top -200.00000 in lapw1.error. I wasn’t sure at which lattice parameter this had occurred, so ran a few of them as separate cases using the .struct files already generated. I didn’t test all 7, but here is what I got: -6%: convergence in 54 SCF cycles, no error -4%: convergence in 51 SCF cycles, no error -2%: error as above at SCF cycle 16, with :E2_0001: E( 2)= -0.3310 E(BOTTOM)= -0.331 E(TOP)= -200.000 0 -1 165 (in *.output1). 0%: convergence in 51 cycles, no error +2%: error in cycle 26, with 'LAPW2' - semicore band-ranges too large, ghostbands ? (in lapw2.error) I’m a bit confused as there is no trend with lattice parameters, but, now more details: k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1; lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0 These parameters are what I ended up after doing volume optimizations of a TiH2 slab of the same size. I eventually wish to compare nitrogen atom adsorption on Ti vs. TiH2 surfaces, so that is why I am starting with these parameters for the Ti case. I understand that both error messages for the -2% and +2% are discussed in the trouble shooting section of manual. However, the problem is cannot be with differing RMTs here, and for the -2% case, "QTL-B value" or 'ghost” does not appear in *.scf or *.output2, so ghost bands do not seem to be the problem. The SCF parameters (DIS, etc.) bounce a bit but they usually do for the convergent cases too. According to the manual, I should start playing with the energies in .in1, but how should I start? I would need to redo for all Ti and TiH2 structures, right? A little daunting, hence I’d like to ask for help first. As for the +2% case, I do not see any QTL-B lines in *.output2. I haven’t got to examining the eigenvalues etc. yet, but first wanted to clear up the -2% case. I can send the -4%, -2%, and +2% case directories as zipped files if necessary. I’ve attached the -2% .struct file below for reference. Thanks, Yoji ====== octavetmp H LATTICE,NONEQUIV.ATOMS: 5 164 P-3m1 MODE OF CALC=RELA unit=bohr 5.537277 5.537277 83.436225 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.26280562 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.73719438 Ti1 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.47364507 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.52635493 Ti2 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.68448453 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.31551547 Ti3 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66666667 Y=0.33333333 Z=0.42093521 MULT= 2 ISPLIT= 4 -4: X=0.33333333 Y=0.66666667 Z=0.57906479 Ti4 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.66666667 Y=0.33333333 Z=0.63177466 MULT= 2 ISPLIT= 4 -5: X=0.33333333 Y=0.66666667 Z=0.36822534 Ti5 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22. LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 5 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 6 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 7 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 8 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 10 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12 ========================================================== Yoji Kobayashi, Junior Assoc. Prof. yo...@scl.kyoto-u.ac.jp http://www.scl.kyoto-u.ac.jp/~yojik/index.htm Kageyama Group, Dept. of Energy and Hydrocarbon Chemistry Graduate School of Engineering, Kyoto University Nishikyo-ku, Kyoto 615-8510, Japan Tel.: +81-75-383-2509 Fax: +81-75-383-2510 http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html ==========================================================
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html