[Wien] energy limit problems
Yoji Kobayashi
yojik at scl.kyoto-u.ac.jp
Mon Jul 31 14:28:40 CEST 2017
Thank you, I see it was a very simple mistake….
> On Jul 28, 2017, at 15:25, Yoji Kobayashi <yojik at scl.kyoto-u.ac.jp> wrote:
>
> 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. yojik at scl.kyoto-u.ac.jp <mailto:yojik at scl.kyoto-u.ac.jp>
> http://www.scl.kyoto-u.ac.jp/~yojik/index.htm <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
> ==========================================================
>
==========================================================
小林洋治 yojik at scl.kyoto-u.ac.jp
http://www.scl.kyoto-u.ac.jp/~yojik/index.htm
〒615-8510 京都市西京区 京都大学桂
京都大学 大学院工学研究科 物質エネルギー化学専攻
陰山研究室 講師
Tel.: 075-383-2509 Fax: 075-383-2510
http://www.ehcc.kyoto-u.ac.jp/eh10/kageyama.html
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