Bastien <[email protected]> writes:
>> Warning (line 41759): Unterminated drawer data
>> (that's a drawer with unindented contents inside a list)
>
> ... mh, then a bug in org-parse (the Clojure parser used in hop).
>
> Can you share the structure of the list+drawer so that I can test
> and fix this?
- casually check MATPES hulls
[[attachment:formation_en_opt.png][formation_en_opt.png]]
[[attachment:formation_en_MATPES.png][formation_en_MATPES.png]]
:data:
----- *MATPES* -----
ID Energy "Formation energy (meV/atom)" "Energy above hull (meV/atom)"
"Reduced formula"
103 -9.108088844444444 0.0 0.0 C
../../../../00.reference/Na/Na.mp-127.cubic.229.MATPES.SCF -1.30178996 0.0 0.0
Na
464 -8.334213792285714 -6.754836285714256 16.58714771428471 NaC9
*315* -8.777280954393941 -24.023877424243977 0.0 NaC21
413 -8.77725909969697 -24.002022727272838 0.021854696971246312 NaC21
227 -8.99878349796875 -12.668073593751217 0.0 NaC63
*543* -8.443378336376812 -14.098090579709343 9.582183043477244 Na2C21
110 -8.443054645362318 -13.774399565216997 9.90587405797072 NaC10
579 -8.88977687923077 -21.881846615385186 0.0 Na2C63
1 -6.3385060912222215 427.6930878888897 445.8479643333337 Na3C7
503 -8.666428297313432 -24.387147462685963 0.0 Na4C63
100 -8.55432651867647 -20.23023926470641 3.798273676471453 Na5C63
422 -8.228079907746478 0.4259638028158829 23.439187464788347 Na8C63
[CPU:14.1%]
plgyantar92@x1000c3s3b0n3:d.4.58 $ cat formation_en_min_opt.txt
----- *optB88-vdW* -----
ID Energy "Formation energy (meV/atom)" "Energy above hull (meV/atom)" "Reduced
formula"
103 -7.86654618952381 0.0 0.0 C
../../../../00.reference/Na/Na.mp-127.cubic.229.KPOINTS.10000.optB88-vdW.ENCUT.550.SCF
0.91909696 0.0 0.0 Na
464 -7.025644143857143 -37.66226928571459 4.315477285714131 NaC9
315 -7.504985471515152 -37.786697878788566 0.5487609090906176 NaC21
*413* -7.5055342324242424 -38.33545878787983 0.0 NaC21
227 -7.74889435328125 -19.623837968750557 0.0 NaC63
543 -7.142985654637681 -40.40843463768114 2.177685072464186 NaC10
450 -7.141393993768117 -38.81677376811639 3.7693459420289344 NaC10
*110* -7.143206665362318 -40.62944536231883 1.956674347827203 Na2C21
579 -7.628972175230769 -32.75346723076889 0.0 Na2C63
1 -4.891845708 339.007536666666 371.6568951111112 Na3C7
503 -7.384253999253731 -42.22381865671661 0.0 Na4C63
100 -7.263755402941177 -43.21238617647125 0.0 Na5C63
422 -6.912343401830985 -35.72883478873209 5.6576759154935985 Na8C63
:end:
--
Ihor Radchenko // yantar92,
Org mode maintainer,
Learn more about Org mode at <https://orgmode.org/>.
Support Org development at <https://liberapay.com/org-mode>,
or support my work at <https://liberapay.com/yantar92>
