[CP2K-user] convergence problem for Diag method
y...@163.com
yis... at 163.com
Fri Apr 9 05:07:52 UTC 2021
Hallow：
I am a beginner at cp2k. Yesterday, I performed an ENERGY_FORCE calculation
by cp2k/quickstep. Furthermore, the diagonalization method has been
employed because of the low bandgap of my calculated system. However, I
found that this calculation is difficult for convergence. Results show that
this calculation is not converged within 375 steps. My calculated system is
2x2x2 supercells, and the chemical formula is Co2(II)Mo3(IV)O8. The cp2k
input files, cell structures, and output files have been presented here. I
hope you can check my input files and helped me correct some mistakes in my
input files.
Best wishes
Gu Yingbing
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1 NoMix/Diag. 0.10E+00 7.0 17.57504607 -9882.0901197888 -9.88E+03
2 Broy./Diag. 0.10E+00 11.9 0.96079658 -9660.6886667436 2.21E+02
3 Broy./Diag. 0.10E+00 12.0 0.64392853 -9688.4900443197 -2.78E+01
4 Broy./Diag. 0.10E+00 11.9 0.90124787 -9762.5111271910 -7.40E+01
5 Broy./Diag. 0.10E+00 12.0 0.60576307 -9819.6639668504 -5.72E+01
6 Broy./Diag. 0.10E+00 12.0 0.73059410 -9889.3394932029 -6.97E+01
7 Broy./Diag. 0.10E+00 12.0 0.68263642 -9900.8945973479 -1.16E+01
8 Broy./Diag. 0.10E+00 12.0 0.53819737 -9893.3294043130 7.57E+00
9 Broy./Diag. 0.10E+00 12.1 0.50553531 -9878.5794668851 1.47E+01
10 Broy./Diag. 0.10E+00 12.1 0.49375415 -9873.7246833154 4.85E+00
11 Broy./Diag. 0.10E+00 12.1 0.45187619 -9877.1062466476 -3.38E+00
12 Broy./Diag. 0.10E+00 12.1 0.41604458 -9879.5191573510 -2.41E+00
13 Broy./Diag. 0.10E+00 12.1 0.33884040 -9878.2048828699 1.31E+00
14 Broy./Diag. 0.10E+00 12.1 0.35656122 -9878.4214944129 -2.17E-01
15 Broy./Diag. 0.10E+00 12.2 0.31945039 -9875.7523142199 2.67E+00
16 Broy./Diag. 0.10E+00 12.1 0.39875439 -9871.0233770671 4.73E+00
17 Broy./Diag. 0.10E+00 12.1 0.25325551 -9866.7829176875 4.24E+00
18 Broy./Diag. 0.10E+00 12.2 0.40771830 -9864.0870345705 2.70E+00
19 Broy./Diag. 0.10E+00 12.2 0.56144245 -9858.5844463171 5.50E+00
20 Broy./Diag. 0.10E+00 12.2 0.34984732 -9850.8055789996 7.78E+00
21 Broy./Diag. 0.10E+00 12.2 0.25337194 -9851.2681355016 -4.63E-01
22 Broy./Diag. 0.10E+00 12.2 0.29271129 -9852.1703424628 -9.02E-01
23 Broy./Diag. 0.10E+00 12.2 0.08535761 -9852.0492295278 1.21E-01
24 Broy./Diag. 0.10E+00 12.2 0.13311537 -9854.7824649784 -2.73E+00
25 Broy./Diag. 0.10E+00 12.2 0.19364380 -9856.0980984297 -1.32E+00
26 Broy./Diag. 0.10E+00 12.2 0.27030090 -9855.6930201805 4.05E-01
27 Broy./Diag. 0.10E+00 12.2 0.63695526 -9850.1541953246 5.54E+00
28 Broy./Diag. 0.10E+00 12.2 0.22962244 -9860.0296199017 -9.88E+00
29 Broy./Diag. 0.10E+00 12.2 0.07023762 -9859.5969121655 4.33E-01
30 Broy./Diag. 0.10E+00 12.2 0.70734477 -9857.1148432084 2.48E+00
31 Broy./Diag. 0.10E+00 12.1 0.37413265 -9860.6002290859 -3.49E+00
32 Broy./Diag. 0.10E+00 12.2 0.08127060 -9861.4156902662 -8.15E-01
33 Broy./Diag. 0.10E+00 12.2 0.07761893 -9862.2569915545 -8.41E-01
34 Broy./Diag. 0.10E+00 12.2 0.62694225 -9864.7868697548 -2.53E+00
35 Broy./Diag. 0.10E+00 12.2 0.51333516 -9869.2586357190 -4.47E+00
36 Broy./Diag. 0.10E+00 12.2 0.45838635 -9865.2374916976 4.02E+00
37 Broy./Diag. 0.10E+00 12.2 0.54341344 -9868.7458927641 -3.51E+00
38 Broy./Diag. 0.10E+00 12.2 0.42389255 -9863.7790007737 4.97E+00
39 Broy./Diag. 0.10E+00 15.7 0.74711365 -9858.6051904364 5.17E+00
40 Broy./Diag. 0.10E+00 12.2 0.27967476 -9857.3268382096 1.28E+00
41 Broy./Diag. 0.10E+00 12.1 0.31602856 -9858.5032254813 -1.18E+00
42 Broy./Diag. 0.10E+00 12.2 0.05548837 -9857.9787786785 5.24E-01
43 Broy./Diag. 0.10E+00 12.2 0.03653599 -9857.7724742656 2.06E-01
44 Broy./Diag. 0.10E+00 12.2 0.74225915 -9856.7982372502 9.74E-01
45 Broy./Diag. 0.10E+00 12.2 0.06499853 -9859.2230195451 -2.42E+00
46 Broy./Diag. 0.10E+00 12.2 0.03355128 -9859.0989956764 1.24E-01
47 Broy./Diag. 0.10E+00 12.2 0.42146290 -9860.5594568457 -1.46E+00
48 Broy./Diag. 0.10E+00 12.2 0.50940181 -9859.0852245439 1.47E+00
49 Broy./Diag. 0.10E+00 12.2 0.29752319 -9856.7784755999 2.31E+00
50 Broy./Diag. 0.10E+00 12.1 0.70892438 -9856.6477847864 1.31E-01
51 Broy./Diag. 0.10E+00 12.1 0.17936951 -9854.3936696021 2.25E+00
52 Broy./Diag. 0.10E+00 12.2 0.23815831 -9852.6417276535 1.75E+00
53 Broy./Diag. 0.10E+00 12.2 0.29607193 -9852.3162433770 3.25E-01
54 Broy./Diag. 0.10E+00 12.2 0.07394437 -9852.3776742141 -6.14E-02
55 Broy./Diag. 0.10E+00 12.1 0.09175845 -9852.7292708193 -3.52E-01
56 Broy./Diag. 0.10E+00 12.1 0.12795852 -9852.0949236596 6.34E-01
57 Broy./Diag. 0.10E+00 12.1 0.16455198 -9851.6268532043 4.68E-01
58 Broy./Diag. 0.10E+00 12.1 0.12083289 -9851.9017640115 -2.75E-01
59 Broy./Diag. 0.10E+00 12.2 0.71144605 -9852.0168862829 -1.15E-01
60 Broy./Diag. 0.10E+00 12.1 0.57189977 -9856.0175552898 -4.00E+00
61 Broy./Diag. 0.10E+00 12.1 0.18758976 -9854.1750555762 1.84E+00
62 Broy./Diag. 0.10E+00 12.1 0.10171481 -9853.6516707735 5.23E-01
63 Broy./Diag. 0.10E+00 12.1 0.04224810 -9851.9359058348 1.72E+00
64 Broy./Diag. 0.10E+00 12.2 0.63662895 -9850.3658152559 1.57E+00
65 Broy./Diag. 0.10E+00 12.1 0.28937532 -9851.2138838559 -8.48E-01
66 Broy./Diag. 0.10E+00 12.1 0.06717922 -9852.3075290031 -1.09E+00
67 Broy./Diag. 0.10E+00 12.1 0.30507135 -9851.7381895096 5.69E-01
68 Broy./Diag. 0.10E+00 12.2 0.19967014 -9852.7642815646 -1.03E+00
69 Broy./Diag. 0.10E+00 12.2 0.12915722 -9852.9538229888 -1.90E-01
70 Broy./Diag. 0.10E+00 12.1 0.36884440 -9852.3585960636 5.95E-01
71 Broy./Diag. 0.10E+00 12.1 0.08041596 -9852.0492043339 3.09E-01
72 Broy./Diag. 0.10E+00 12.1 0.26508773 -9851.8292877448 2.20E-01
73 Broy./Diag. 0.10E+00 12.1 0.69170635 -9851.7045377609 1.25E-01
74 Broy./Diag. 0.10E+00 12.2 0.57293658 -9851.7886983031 -8.42E-02
75 Broy./Diag. 0.10E+00 12.1 0.46142948 -9848.0987143034 3.69E+00
76 Broy./Diag. 0.10E+00 12.1 0.67851296 -9849.1719979147 -1.07E+00
77 Broy./Diag. 0.10E+00 12.1 0.16690618 -9848.9863013706 1.86E-01
78 Broy./Diag. 0.10E+00 12.2 0.15947857 -9849.6600328841 -6.74E-01
79 Broy./Diag. 0.10E+00 12.2 0.07445699 -9849.8907819169 -2.31E-01
80 Broy./Diag. 0.10E+00 12.1 0.05706258 -9849.6652959708 2.25E-01
81 Broy./Diag. 0.10E+00 12.2 0.08717497 -9849.5337894813 1.32E-01
82 Broy./Diag. 0.10E+00 12.1 0.05254605 -9850.0362872908 -5.02E-01
83 Broy./Diag. 0.10E+00 12.2 0.06301034 -9850.5633161912 -5.27E-01
84 Broy./Diag. 0.10E+00 12.1 0.53362225 -9849.5513365311 1.01E+00
85 Broy./Diag. 0.10E+00 12.1 0.49113521 -9848.1730950516 1.38E+00
86 Broy./Diag. 0.10E+00 12.2 0.25511529 -9848.8538462893 -6.81E-01
87 Broy./Diag. 0.10E+00 12.2 0.16330388 -9849.2708062201 -4.17E-01
88 Broy./Diag. 0.10E+00 12.2 0.22327005 -9849.1779016187 9.29E-02
89 Broy./Diag. 0.10E+00 12.2 0.17493646 -9847.2877492521 1.89E+00
90 Broy./Diag. 0.10E+00 12.1 0.14019236 -9848.9398037879 -1.65E+00
91 Broy./Diag. 0.10E+00 12.2 0.15550048 -9848.3480246376 5.92E-01
92 Broy./Diag. 0.10E+00 12.1 0.48646764 -9848.7525757297 -4.05E-01
93 Broy./Diag. 0.10E+00 12.1 0.36662576 -9851.6935867627 -2.94E+00
94 Broy./Diag. 0.10E+00 12.1 0.13450497 -9853.0482183255 -1.35E+00
95 Broy./Diag. 0.10E+00 12.1 0.10271026 -9853.8711535209 -8.23E-01
96 Broy./Diag. 0.10E+00 12.1 0.76612771 -9853.8437040961 2.74E-02
97 Broy./Diag. 0.10E+00 12.1 0.23182258 -9849.0760745614 4.77E+00
98 Broy./Diag. 0.10E+00 12.1 0.53400393 -9850.3745131938 -1.30E+00
99 Broy./Diag. 0.10E+00 12.1 0.29720629 -9850.5231912517 -1.49E-01
100 Broy./Diag. 0.10E+00 12.1 0.14020719 -9849.0114404856 1.51E+00
101 Broy./Diag. 0.10E+00 12.1 0.02874760 -9848.4610100124 5.50E-01
102 Broy./Diag. 0.10E+00 12.1 0.10429102 -9848.0964616780 3.65E-01
103 Broy./Diag. 0.10E+00 12.1 0.39155533 -9847.5289518331 5.68E-01
104 Broy./Diag. 0.10E+00 12.2 0.11215425 -9845.9330730213 1.60E+00
105 Broy./Diag. 0.10E+00 12.1 0.32051732 -9845.7258115075 2.07E-01
106 Broy./Diag. 0.10E+00 12.1 0.19612864 -9847.0962964546 -1.37E+00
107 Broy./Diag. 0.10E+00 12.1 0.10583739 -9847.6745907018 -5.78E-01
108 Broy./Diag. 0.10E+00 12.1 0.15454063 -9848.5573442540 -8.83E-01
109 Broy./Diag. 0.10E+00 12.2 0.10000392 -9849.1887881271 -6.31E-01
110 Broy./Diag. 0.10E+00 12.1 0.22533406 -9849.5261258485 -3.37E-01
111 Broy./Diag. 0.10E+00 12.1 0.11388837 -9850.5820726203 -1.06E+00
112 Broy./Diag. 0.10E+00 12.1 0.08166083 -9851.3191029427 -7.37E-01
113 Broy./Diag. 0.10E+00 12.1 0.20873346 -9851.1561433755 1.63E-01
114 Broy./Diag. 0.10E+00 12.1 0.25891990 -9852.4546228802 -1.30E+00
115 Broy./Diag. 0.10E+00 12.1 0.41942898 -9853.8292732033 -1.37E+00
116 Broy./Diag. 0.10E+00 12.1 0.14824319 -9853.8426887217 -1.34E-02
117 Broy./Diag. 0.10E+00 12.1 0.17438580 -9854.1637282489 -3.21E-01
118 Broy./Diag. 0.10E+00 12.1 0.16491343 -9854.8215427520 -6.58E-01
119 Broy./Diag. 0.10E+00 12.1 0.27312306 -9855.4363279786 -6.15E-01
120 Broy./Diag. 0.10E+00 12.1 0.23287531 -9856.2543683307 -8.18E-01
121 Broy./Diag. 0.10E+00 12.1 0.57718099 -9856.7575409446 -5.03E-01
122 Broy./Diag. 0.10E+00 12.1 0.12713742 -9856.1853647240 5.72E-01
123 Broy./Diag. 0.10E+00 12.1 0.67458213 -9855.4334150121 7.52E-01
124 Broy./Diag. 0.10E+00 12.1 0.42606510 -9852.4098843696 3.02E+00
125 Broy./Diag. 0.10E+00 12.2 0.21322284 -9850.9803595315 1.43E+00
126 Broy./Diag. 0.10E+00 12.2 0.22534337 -9850.7954077111 1.85E-01
127 Broy./Diag. 0.10E+00 12.1 0.50153174 -9849.6834660863 1.11E+00
128 Broy./Diag. 0.10E+00 12.2 0.42969925 -9848.1874661842 1.50E+00
129 Broy./Diag. 0.10E+00 12.1 0.11193381 -9848.9511011500 -7.64E-01
130 Broy./Diag. 0.10E+00 12.1 0.04037214 -9849.5252877055 -5.74E-01
131 Broy./Diag. 0.10E+00 12.2 0.13809075 -9849.6024989520 -7.72E-02
132 Broy./Diag. 0.10E+00 12.1 0.35922189 -9849.0619084158 5.41E-01
133 Broy./Diag. 0.10E+00 12.2 0.17618130 -9850.2654309152 -1.20E+00
134 Broy./Diag. 0.10E+00 12.1 0.08664221 -9850.2984417261 -3.30E-02
135 Broy./Diag. 0.10E+00 12.1 0.05138911 -9850.3962803947 -9.78E-02
136 Broy./Diag. 0.10E+00 12.2 0.06719714 -9850.0111084448 3.85E-01
137 Broy./Diag. 0.10E+00 12.2 0.12005607 -9849.8273969081 1.84E-01
138 Broy./Diag. 0.10E+00 12.2 0.53848455 -9848.3785401859 1.45E+00
139 Broy./Diag. 0.10E+00 12.2 0.29919082 -9845.4832397778 2.90E+00
140 Broy./Diag. 0.10E+00 12.1 0.22628163 -9847.5308548822 -2.05E+00
141 Broy./Diag. 0.10E+00 12.1 0.23013328 -9848.6829636380 -1.15E+00
142 Broy./Diag. 0.10E+00 12.1 0.28290783 -9850.0895097669 -1.41E+00
143 Broy./Diag. 0.10E+00 12.2 0.12600131 -9851.6894541021 -1.60E+00
144 Broy./Diag. 0.10E+00 12.1 0.44445041 -9850.7069576279 9.82E-01
145 Broy./Diag. 0.10E+00 12.1 0.24819332 -9848.4374201590 2.27E+00
146 Broy./Diag. 0.10E+00 12.1 0.24786884 -9847.8688191362 5.69E-01
147 Broy./Diag. 0.10E+00 12.1 0.19155632 -9848.1858241372 -3.17E-01
148 Broy./Diag. 0.10E+00 12.2 0.12477315 -9848.4885118666 -3.03E-01
149 Broy./Diag. 0.10E+00 12.1 0.06238257 -9848.5464274274 -5.79E-02
150 Broy./Diag. 0.10E+00 12.2 0.01578063 -9848.8198505008 -2.73E-01
151 Broy./Diag. 0.10E+00 12.1 0.04127161 -9848.7256023493 9.42E-02
152 Broy./Diag. 0.10E+00 12.2 0.13111933 -9848.4997181437 2.26E-01
153 Broy./Diag. 0.10E+00 12.2 0.15326586 -9848.3922417966 1.07E-01
154 Broy./Diag. 0.10E+00 12.1 0.12325939 -9849.2499694218 -8.58E-01
155 Broy./Diag. 0.10E+00 12.1 0.14594401 -9850.0192020813 -7.69E-01
156 Broy./Diag. 0.10E+00 12.1 0.26685631 -9849.3986218899 6.21E-01
157 Broy./Diag. 0.10E+00 12.2 0.06912557 -9848.4366564359 9.62E-01
158 Broy./Diag. 0.10E+00 12.2 0.10672921 -9848.5024379206 -6.58E-02
159 Broy./Diag. 0.10E+00 12.1 0.12632798 -9849.1671286953 -6.65E-01
160 Broy./Diag. 0.10E+00 12.1 0.20281331 -9849.7223410704 -5.55E-01
161 Broy./Diag. 0.10E+00 12.1 0.08420109 -9850.3355020544 -6.13E-01
162 Broy./Diag. 0.10E+00 12.2 0.01894623 -9850.5660109153 -2.31E-01
163 Broy./Diag. 0.10E+00 12.1 0.02172947 -9850.5573138473 8.70E-03
164 Broy./Diag. 0.10E+00 12.1 0.01755894 -9850.5178536245 3.95E-02
165 Broy./Diag. 0.10E+00 12.2 0.36712715 -9850.5965801022 -7.87E-02
166 Broy./Diag. 0.10E+00 12.1 0.20147396 -9851.3830778191 -7.86E-01
167 Broy./Diag. 0.10E+00 12.1 0.12235605 -9852.0426184245 -6.60E-01
168 Broy./Diag. 0.10E+00 12.2 0.26759895 -9850.9578224218 1.08E+00
169 Broy./Diag. 0.10E+00 12.1 0.26799148 -9849.8837184341 1.07E+00
170 Broy./Diag. 0.10E+00 12.2 0.60365198 -9850.3117477457 -4.28E-01
171 Broy./Diag. 0.10E+00 12.1 0.36845603 -9851.2625420817 -9.51E-01
172 Broy./Diag. 0.10E+00 12.1 0.51902213 -9850.7591113139 5.03E-01
173 Broy./Diag. 0.10E+00 12.2 0.14568259 -9848.7757886079 1.98E+00
174 Broy./Diag. 0.10E+00 12.1 0.13910845 -9849.0423456437 -2.67E-01
175 Broy./Diag. 0.10E+00 12.2 0.10773239 -9849.6045671626 -5.62E-01
176 Broy./Diag. 0.10E+00 12.1 0.18008248 -9850.1614465254 -5.57E-01
177 Broy./Diag. 0.10E+00 12.1 0.17877328 -9850.5885066903 -4.27E-01
178 Broy./Diag. 0.10E+00 12.2 0.05864810 -9851.0170202800 -4.29E-01
179 Broy./Diag. 0.10E+00 12.1 0.05080034 -9851.1961469157 -1.79E-01
180 Broy./Diag. 0.10E+00 12.2 0.07685300 -9851.3686038887 -1.72E-01
181 Broy./Diag. 0.10E+00 12.1 0.03601865 -9851.2520275203 1.17E-01
182 Broy./Diag. 0.10E+00 12.1 0.23063282 -9851.2803677613 -2.83E-02
183 Broy./Diag. 0.10E+00 12.2 0.43886897 -9851.1347153664 1.46E-01
184 Broy./Diag. 0.10E+00 12.1 0.17285517 -9849.7523442985 1.38E+00
185 Broy./Diag. 0.10E+00 12.1 0.07021276 -9849.7912160797 -3.89E-02
186 Broy./Diag. 0.10E+00 12.1 0.40902387 -9849.8629112520 -7.17E-02
187 Broy./Diag. 0.10E+00 14.5 0.35475337 -9850.2310634289 -3.68E-01
188 Broy./Diag. 0.10E+00 12.1 0.10902085 -9849.9472078647 2.84E-01
189 Broy./Diag. 0.10E+00 12.1 0.34490544 -9849.4237604504 5.23E-01
190 Broy./Diag. 0.10E+00 12.2 0.05173468 -9847.7032533239 1.72E+00
191 Broy./Diag. 0.10E+00 12.1 0.17327001 -9847.6057380963 9.75E-02
192 Broy./Diag. 0.10E+00 12.1 0.15224204 -9847.9569504904 -3.51E-01
193 Broy./Diag. 0.10E+00 12.1 0.03513132 -9848.6002231370 -6.43E-01
194 Broy./Diag. 0.10E+00 12.1 0.04225812 -9848.7443332467 -1.44E-01
195 Broy./Diag. 0.10E+00 12.2 0.08079496 -9848.4952117275 2.49E-01
196 Broy./Diag. 0.10E+00 12.1 0.25369995 -9848.5234776364 -2.83E-02
197 Broy./Diag. 0.10E+00 12.2 0.21281693 -9848.7716533137 -2.48E-01
198 Broy./Diag. 0.10E+00 12.1 0.15048146 -9849.5095099804 -7.38E-01
199 Broy./Diag. 0.10E+00 12.1 0.04449501 -9849.6320934883 -1.23E-01
200 Broy./Diag. 0.10E+00 12.2 0.07773021 -9849.5900259377 4.21E-02
201 Broy./Diag. 0.10E+00 12.1 0.12949585 -9849.8290788752 -2.39E-01
202 Broy./Diag. 0.10E+00 12.2 0.59207849 -9849.6313630468 1.98E-01
203 Broy./Diag. 0.10E+00 12.1 0.08639579 -9849.1606101939 4.71E-01
204 Broy./Diag. 0.10E+00 12.1 0.13953729 -9849.6168986278 -4.56E-01
205 Broy./Diag. 0.10E+00 12.1 0.36454340 -9850.0864923354 -4.70E-01
206 Broy./Diag. 0.10E+00 12.1 0.33955876 -9849.9565584047 1.30E-01
207 Broy./Diag. 0.10E+00 12.2 0.33071447 -9849.8845001393 7.21E-02
208 Broy./Diag. 0.10E+00 12.1 0.10979373 -9850.2203683782 -3.36E-01
209 Broy./Diag. 0.10E+00 12.1 0.03593678 -9849.9025489404 3.18E-01
210 Broy./Diag. 0.10E+00 12.2 0.50009919 -9850.2020963577 -3.00E-01
211 Broy./Diag. 0.10E+00 12.1 0.14879325 -9849.8863206909 3.16E-01
212 Broy./Diag. 0.10E+00 12.2 0.36492974 -9849.3338170027 5.53E-01
213 Broy./Diag. 0.10E+00 12.1 0.05555893 -9848.7565631249 5.77E-01
214 Broy./Diag. 0.10E+00 12.1 0.04959163 -9848.7939597745 -3.74E-02
215 Broy./Diag. 0.10E+00 12.1 0.09224497 -9848.7743355863 1.96E-02
216 Broy./Diag. 0.10E+00 12.2 0.17794003 -9848.8749967590 -1.01E-01
217 Broy./Diag. 0.10E+00 12.2 0.10884894 -9849.4142039157 -5.39E-01
218 Broy./Diag. 0.10E+00 12.1 0.02331416 -9849.6226773094 -2.08E-01
219 Broy./Diag. 0.10E+00 12.1 0.06024820 -9849.6220437072 6.34E-04
220 Broy./Diag. 0.10E+00 12.1 0.05367442 -9849.6588180006 -3.68E-02
221 Broy./Diag. 0.10E+00 12.1 0.14181905 -9849.8660271874 -2.07E-01
222 Broy./Diag. 0.10E+00 12.2 0.14762284 -9850.2480988461 -3.82E-01
223 Broy./Diag. 0.10E+00 12.1 0.17738590 -9850.4432772297 -1.95E-01
224 Broy./Diag. 0.10E+00 12.1 0.04353186 -9850.3080172437 1.35E-01
225 Broy./Diag. 0.10E+00 12.1 0.44120689 -9850.3161467033 -8.13E-03
226 Broy./Diag. 0.10E+00 12.2 0.09663702 -9849.9633034994 3.53E-01
227 Broy./Diag. 0.10E+00 12.1 0.40236342 -9850.0941311003 -1.31E-01
228 Broy./Diag. 0.10E+00 12.1 0.08685649 -9849.3288654979 7.65E-01
229 Broy./Diag. 0.10E+00 12.2 0.02248560 -9848.8758372296 4.53E-01
230 Broy./Diag. 0.10E+00 12.1 0.01127027 -9848.7253038511 1.51E-01
231 Broy./Diag. 0.10E+00 12.2 0.01471022 -9848.8163654929 -9.11E-02
232 Broy./Diag. 0.10E+00 12.2 0.30286536 -9848.8553623941 -3.90E-02
233 Broy./Diag. 0.10E+00 12.1 0.19871027 -9849.6086597571 -7.53E-01
234 Broy./Diag. 0.10E+00 12.1 0.24562859 -9850.1566041519 -5.48E-01
235 Broy./Diag. 0.10E+00 12.1 0.31577676 -9849.5427101284 6.14E-01
236 Broy./Diag. 0.10E+00 12.1 0.22211005 -9849.1146360973 4.28E-01
237 Broy./Diag. 0.10E+00 12.1 0.27048063 -9849.2982295648 -1.84E-01
238 Broy./Diag. 0.10E+00 12.1 0.21714851 -9849.3331946073 -3.50E-02
239 Broy./Diag. 0.10E+00 12.1 0.35195179 -9849.1201372789 2.13E-01
240 Broy./Diag. 0.10E+00 12.1 0.06878635 -9849.4002778210 -2.80E-01
241 Broy./Diag. 0.10E+00 12.1 0.28584740 -9849.4301923500 -2.99E-02
242 Broy./Diag. 0.10E+00 12.1 0.21340540 -9848.0453025877 1.38E+00
243 Broy./Diag. 0.10E+00 12.1 0.24210095 -9848.1471326703 -1.02E-01
244 Broy./Diag. 0.10E+00 12.1 0.15381128 -9848.7625684306 -6.15E-01
245 Broy./Diag. 0.10E+00 12.1 0.41313138 -9849.2219868666 -4.59E-01
246 Broy./Diag. 0.10E+00 12.1 0.09240314 -9848.2600027505 9.62E-01
247 Broy./Diag. 0.10E+00 12.2 0.15337674 -9848.3728211385 -1.13E-01
248 Broy./Diag. 0.10E+00 12.1 0.15687768 -9848.6556238115 -2.83E-01
249 Broy./Diag. 0.10E+00 12.1 0.08098288 -9848.8357480250 -1.80E-01
250 Broy./Diag. 0.10E+00 12.1 0.04985273 -9848.6674681574 1.68E-01
251 Broy./Diag. 0.10E+00 12.1 0.25445366 -9848.4158703293 2.52E-01
252 Broy./Diag. 0.10E+00 12.2 0.17529745 -9847.8070708006 6.09E-01
253 Broy./Diag. 0.10E+00 12.1 0.57328252 -9847.6422794597 1.65E-01
254 Broy./Diag. 0.10E+00 12.2 0.13925854 -9845.6558290886 1.99E+00
255 Broy./Diag. 0.10E+00 12.1 0.17048344 -9846.3749789122 -7.19E-01
256 Broy./Diag. 0.10E+00 12.1 0.14761042 -9848.0154955293 -1.64E+00
257 Broy./Diag. 0.10E+00 12.1 0.19408280 -9848.3082014067 -2.93E-01
258 Broy./Diag. 0.10E+00 12.1 0.14000353 -9849.5673061206 -1.26E+00
259 Broy./Diag. 0.10E+00 12.1 0.12556631 -9850.4962941205 -9.29E-01
260 Broy./Diag. 0.10E+00 12.1 0.39235953 -9851.3416249358 -8.45E-01
261 Broy./Diag. 0.10E+00 12.1 0.28022011 -9854.3208785826 -2.98E+00
262 Broy./Diag. 0.10E+00 12.1 0.03523305 -9855.4091455590 -1.09E+00
263 Broy./Diag. 0.10E+00 12.1 0.06010591 -9855.5270790088 -1.18E-01
264 Broy./Diag. 0.10E+00 12.1 0.08461618 -9855.6108243881 -8.37E-02
265 Broy./Diag. 0.10E+00 12.1 0.09424280 -9855.4841043626 1.27E-01
266 Broy./Diag. 0.10E+00 12.1 0.56559448 -9853.6253223430 1.86E+00
267 Broy./Diag. 0.10E+00 12.1 0.21230878 -9846.1330021477 7.49E+00
268 Broy./Diag. 0.10E+00 12.1 0.30938933 -9846.2674545525 -1.34E-01
269 Broy./Diag. 0.10E+00 12.1 0.22485580 -9847.3421478711 -1.07E+00
270 Broy./Diag. 0.10E+00 12.1 0.30571465 -9848.2729197988 -9.31E-01
271 Broy./Diag. 0.10E+00 12.1 0.09508976 -9849.1977869049 -9.25E-01
272 Broy./Diag. 0.10E+00 12.2 0.03543985 -9849.4149576020 -2.17E-01
273 Broy./Diag. 0.10E+00 12.1 0.17841663 -9849.4973124470 -8.24E-02
274 Broy./Diag. 0.10E+00 12.1 0.41332360 -9849.3290602654 1.68E-01
275 Broy./Diag. 0.10E+00 12.2 0.17655625 -9847.4224091708 1.91E+00
276 Broy./Diag. 0.10E+00 12.2 0.40708426 -9847.7333844318 -3.11E-01
277 Broy./Diag. 0.10E+00 12.1 0.22703950 -9850.0324087821 -2.30E+00
278 Broy./Diag. 0.10E+00 12.1 0.53435921 -9850.7862124128 -7.54E-01
279 Broy./Diag. 0.10E+00 12.2 0.30058288 -9846.6666984603 4.12E+00
280 Broy./Diag. 0.10E+00 12.1 0.31530440 -9846.4197343940 2.47E-01
281 Broy./Diag. 0.10E+00 12.2 0.28314665 -9847.8623581029 -1.44E+00
282 Broy./Diag. 0.10E+00 12.1 0.22326064 -9849.3683686136 -1.51E+00
283 Broy./Diag. 0.10E+00 12.1 0.12593997 -9849.4785916268 -1.10E-01
284 Broy./Diag. 0.10E+00 12.1 0.09779477 -9849.8306763933 -3.52E-01
285 Broy./Diag. 0.10E+00 12.1 0.12619021 -9850.0454050777 -2.15E-01
286 Broy./Diag. 0.10E+00 12.2 0.40349970 -9850.3237464288 -2.78E-01
287 Broy./Diag. 0.10E+00 12.1 0.17072268 -9849.3408432409 9.83E-01
288 Broy./Diag. 0.10E+00 12.1 0.10760289 -9849.1632294099 1.78E-01
289 Broy./Diag. 0.10E+00 12.1 0.32348037 -9849.6789891217 -5.16E-01
290 Broy./Diag. 0.10E+00 12.1 0.38938542 -9850.3575147710 -6.79E-01
291 Broy./Diag. 0.10E+00 12.2 0.36490951 -9848.8251078841 1.53E+00
292 Broy./Diag. 0.10E+00 12.1 0.34451712 -9848.6850688268 1.40E-01
293 Broy./Diag. 0.10E+00 12.1 0.15763553 -9849.8392764984 -1.15E+00
294 Broy./Diag. 0.10E+00 12.1 0.49136813 -9849.9873053718 -1.48E-01
295 Broy./Diag. 0.10E+00 12.1 0.11724550 -9847.1057549493 2.88E+00
296 Broy./Diag. 0.10E+00 12.2 0.16605138 -9847.5722252039 -4.66E-01
297 Broy./Diag. 0.10E+00 12.1 0.09299101 -9847.3774514783 1.95E-01
298 Broy./Diag. 0.10E+00 12.1 0.02379661 -9847.2413793003 1.36E-01
299 Broy./Diag. 0.10E+00 12.1 0.35890350 -9847.4854678487 -2.44E-01
300 Broy./Diag. 0.10E+00 12.1 0.18613917 -9849.1289976704 -1.64E+00
301 Broy./Diag. 0.10E+00 12.2 0.07295356 -9850.0989833470 -9.70E-01
302 Broy./Diag. 0.10E+00 12.1 0.36285502 -9850.2630317295 -1.64E-01
303 Broy./Diag. 0.10E+00 12.1 0.24726934 -9851.3418686841 -1.08E+00
304 Broy./Diag. 0.10E+00 12.1 0.15501653 -9852.6760965979 -1.33E+00
305 Broy./Diag. 0.10E+00 12.2 0.03814596 -9851.1702972555 1.51E+00
306 Broy./Diag. 0.10E+00 12.2 0.04686107 -9850.9182532758 2.52E-01
307 Broy./Diag. 0.10E+00 12.1 0.05133687 -9851.1393240609 -2.21E-01
308 Broy./Diag. 0.10E+00 12.1 0.19818990 -9851.2775818829 -1.38E-01
309 Broy./Diag. 0.10E+00 12.1 0.46972992 -9850.5551394895 7.22E-01
310 Broy./Diag. 0.10E+00 12.2 0.11199835 -9848.7616851232 1.79E+00
311 Broy./Diag. 0.10E+00 12.1 0.48170706 -9849.3544258624 -5.93E-01
312 Broy./Diag. 0.10E+00 12.1 0.57570137 -9850.0123301533 -6.58E-01
313 Broy./Diag. 0.10E+00 12.2 0.11281672 -9848.6505835565 1.36E+00
314 Broy./Diag. 0.10E+00 12.1 0.06833973 -9847.3807141148 1.27E+00
315 Broy./Diag. 0.10E+00 12.1 0.10099630 -9847.5440780284 -1.63E-01
316 Broy./Diag. 0.10E+00 12.1 0.41003967 -9847.9108255643 -3.67E-01
317 Broy./Diag. 0.10E+00 12.1 0.10611379 -9846.6133253921 1.30E+00
318 Broy./Diag. 0.10E+00 12.1 0.22741673 -9847.0802002790 -4.67E-01
319 Broy./Diag. 0.10E+00 12.1 0.25888963 -9848.7610393356 -1.68E+00
320 Broy./Diag. 0.10E+00 12.1 0.09575145 -9848.6467060540 1.14E-01
321 Broy./Diag. 0.10E+00 13.0 0.26607871 -9849.6206637538 -9.74E-01
322 Broy./Diag. 0.10E+00 12.8 0.24627101 -9851.4944499617 -1.87E+00
323 Broy./Diag. 0.10E+00 12.1 0.08747339 -9850.3111830118 1.18E+00
324 Broy./Diag. 0.10E+00 12.1 0.15126601 -9850.0053675322 3.06E-01
325 Broy./Diag. 0.10E+00 12.1 0.07555795 -9850.3273410266 -3.22E-01
326 Broy./Diag. 0.10E+00 12.1 0.37897873 -9850.0562842178 2.71E-01
327 Broy./Diag. 0.10E+00 12.1 0.17937506 -9849.6188184566 4.37E-01
328 Broy./Diag. 0.10E+00 12.1 0.29382932 -9849.1234279072 4.95E-01
329 Broy./Diag. 0.10E+00 12.1 0.07169050 -9848.3996017531 7.24E-01
330 Broy./Diag. 0.10E+00 12.1 0.10708174 -9847.9854940067 4.14E-01
331 Broy./Diag. 0.10E+00 12.1 0.03673701 -9847.8555086809 1.30E-01
332 Broy./Diag. 0.10E+00 12.1 0.04794985 -9847.8876892622 -3.22E-02
333 Broy./Diag. 0.10E+00 12.2 0.09002989 -9847.8627099909 2.50E-02
334 Broy./Diag. 0.10E+00 12.2 0.04522958 -9847.5581890775 3.05E-01
335 Broy./Diag. 0.10E+00 14.2 0.21937518 -9847.6893315945 -1.31E-01
336 Broy./Diag. 0.10E+00 12.1 0.16944533 -9848.3442834939 -6.55E-01
337 Broy./Diag. 0.10E+00 12.1 0.19020823 -9847.8975799927 4.47E-01
338 Broy./Diag. 0.10E+00 12.2 0.16200303 -9847.5939753360 3.04E-01
339 Broy./Diag. 0.10E+00 12.1 0.22326913 -9847.8314943965 -2.38E-01
340 Broy./Diag. 0.10E+00 12.2 0.43629801 -9848.7563813157 -9.25E-01
341 Broy./Diag. 0.10E+00 12.1 0.04426146 -9850.4438361948 -1.69E+00
342 Broy./Diag. 0.10E+00 12.1 0.06239936 -9850.6010596311 -1.57E-01
343 Broy./Diag. 0.10E+00 12.2 0.36333174 -9850.2490422266 3.52E-01
344 Broy./Diag. 0.10E+00 12.1 0.12827930 -9848.6148657915 1.63E+00
345 Broy./Diag. 0.10E+00 12.2 0.11398268 -9848.6061780793 8.69E-03
346 Broy./Diag. 0.10E+00 12.1 0.09533185 -9848.5766812918 2.95E-02
347 Broy./Diag. 0.10E+00 12.1 0.05484284 -9848.0010442466 5.76E-01
348 Broy./Diag. 0.10E+00 12.2 0.02134407 -9847.8414326359 1.60E-01
349 Broy./Diag. 0.10E+00 12.1 0.12983407 -9847.6650476873 1.76E-01
350 Broy./Diag. 0.10E+00 12.2 0.07007265 -9847.3886806226 2.76E-01
351 Broy./Diag. 0.10E+00 12.1 0.24570703 -9847.9889744439 -6.00E-01
352 Broy./Diag. 0.10E+00 12.1 0.14840568 -9848.8615787713 -8.73E-01
353 Broy./Diag. 0.10E+00 12.1 0.18255461 -9849.6097362735 -7.48E-01
354 Broy./Diag. 0.10E+00 12.1 0.13303205 -9850.4732730319 -8.64E-01
355 Broy./Diag. 0.10E+00 12.2 0.02453182 -9850.8780787237 -4.05E-01
356 Broy./Diag. 0.10E+00 12.1 0.17413003 -9850.7516587774 1.26E-01
357 Broy./Diag. 0.10E+00 12.1 0.06812374 -9850.2579294680 4.94E-01
358 Broy./Diag. 0.10E+00 12.1 0.12486916 -9850.5756724191 -3.18E-01
359 Broy./Diag. 0.10E+00 12.1 0.14360774 -9849.9576665962 6.18E-01
360 Broy./Diag. 0.10E+00 12.2 0.31897559 -9850.0546472034 -9.70E-02
361 Broy./Diag. 0.10E+00 12.1 0.38969177 -9849.3194834043 7.35E-01
362 Broy./Diag. 0.10E+00 12.1 0.16082166 -9847.8268035477 1.49E+00
363 Broy./Diag. 0.10E+00 12.1 0.05459114 -9847.8260586566 7.45E-04
364 Broy./Diag. 0.10E+00 12.2 0.15133747 -9847.8674261411 -4.14E-02
365 Broy./Diag. 0.10E+00 12.2 0.26062268 -9848.5695868714 -7.02E-01
366 Broy./Diag. 0.10E+00 12.1 0.22296766 -9849.3631832022 -7.94E-01
367 Broy./Diag. 0.10E+00 12.1 0.15507963 -9850.0505563686 -6.87E-01
368 Broy./Diag. 0.10E+00 12.1 0.13434815 -9850.3417084994 -2.91E-01
369 Broy./Diag. 0.10E+00 12.1 0.09564963 -9850.4465719646 -1.05E-01
370 Broy./Diag. 0.10E+00 12.1 0.22266396 -9850.3517668363 9.48E-02
371 Broy./Diag. 0.10E+00 12.2 0.13402027 -9850.3570311612 -5.26E-03
372 Broy./Diag. 0.10E+00 12.1 0.19327404 -9850.8057246977 -4.49E-01
373 Broy./Diag. 0.10E+00 12.1 0.11388281 -9851.4779466310 -6.72E-01
374 Broy./Diag. 0.10E+00 12.1 0.45343427 -9852.0578204337 -5.80E-01
375 Broy./Diag. 0.10E+00 12.1 0.25289942 -9849.7368369495 2.32E+00
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O 1.453387 4.215796 16.313223
O 7.301977 4.215796 16.313223
O -1.470892 9.280821 16.313223
O 4.377698 9.280821 16.313223
O 0.000020 1.698473 16.313233
O 5.848610 1.698473 16.313233
O -1.453344 4.215776 16.313233
O 4.395246 4.215776 16.313233
O -2.924260 6.763498 16.313233
O 2.924330 6.763498 16.313233
O -4.377624 9.280801 16.313233
O 1.470966 9.280801 16.313233
O 2.924312 1.688338 16.431189
O 8.772902 1.688338 16.431189
O 0.000032 6.753363 16.431189
O 5.848622 6.753363 16.431189
O 1.567062 2.471948 18.634871
O 7.415652 2.471948 18.634871
O 4.281571 2.471953 18.634871
O 10.130161 2.471953 18.634871
O -1.357217 7.536973 18.634871
O 4.491373 7.536973 18.634871
O 1.357292 7.536978 18.634871
O 7.205882 7.536978 18.634871
O 2.924311 0.121083 18.634881
O 8.772901 0.121083 18.634881
O 0.000032 5.186108 18.634881
O 5.848622 5.186108 18.634881
O 0.000010 0.000008 18.908037
O 5.848600 0.000008 18.908037
O -2.924269 5.065033 18.908037
O 2.924321 5.065033 18.908037
Co1 0.000006 3.376673 19.456017
Co1 5.848596 3.376673 19.456017
Co1 -2.924270 3 8.44169 8 19.456017
Co1 2.924317 8.441698 19.456017
Co1 0.000001 3.376674 9.463127
Co1 5.848591 3.376674 9.463127
Co1 -2.924270 9 8.44169 9 9.463127
Co1 2.924311 8.441699 9.463127
Co1 2.924290 1.688344 14.459472
Co1 8.772880 1.688344 14.459472
Co1 0.000011 6.753369 14.459472
Co1 5.848601 6.753369 14.459472
Co1 2.924285 1.688345 4.466582
Co1 8.772875 1.688345 4.466582
Co1 0.000006 6.753370 4.466582
Co1 5.848596 6.753370 4.466582
Co1 0.000024 3.376678 15.147223
Co1 5.848614 3.376678 15.147223
Co1 -2.924250 5 8.44170 3 15.147223
Co1 2.924335 8.441703 15.147223
Co1 0.000019 3.376679 5.154333
Co1 5.848609 3.376679 5.154333
Co1 -2.924260 0 8.44170 4 5.154333
Co1 2.924330 8.441704 5.154333
Co1 2.924303 1.688339 10.150768
Co1 8.772893 1.688339 10.150768
Co1 0.000023 6.753364 10.150768
Co1 5.848613 6.753364 10.150768
Co1 2.924297 1.688340 0.157878
Co1 8.772887 1.688340 0.157878
Co1 0.000018 6.753365 0.157878
Co1 5.848608 6.753365 0.157878
Mo 0.000003 1.477564 2.491098
Mo 5.848593 1.477564 2.491098
Mo -1.644679 4.326250 2.491098
Mo 4.203911 4.326250 2.491098
Mo 1.644700 4.326255 2.491098
Mo 7.493290 4.326255 2.491098
Mo -2.924276 6.542589 2.491098
Mo 2.924314 6.542589 2.491098
Mo -4.568958 9.391275 2.491098
Mo 1.279632 9.391275 2.491098
Mo -1.279580 9.391280 2.491098
Mo 4.569010 9.391280 2.491098
Mo 1.279616 0.738769 7.487483
Mo 7.128206 0.738769 7.487483
Mo 4.568995 0.738784 7.487483
Mo 10.417585 0.738784 7.487483
Mo 2.924310 3.587465 7.487483
Mo 8.772900 3.587465 7.487483
Mo -1.644663 5.803794 7.487483
Mo 4.203927 5.803794 7.487483
Mo 1.644715 5.803809 7.487483
Mo 7.493305 5.803809 7.487483
Mo 0.000031 8.652490 7.487483
Mo 5.848621 8.652490 7.487483
Mo 0.000008 1.477563 12.483988
Mo 5.848598 1.477563 12.483988
Mo -1.644674 4.326249 12.483988
Mo 4.203916 4.326249 12.483988
Mo 1.644705 4.326254 12.483988
Mo 7.493295 4.326254 12.483988
Mo -2.924271 6.542588 12.483988
Mo 2.924319 6.542588 12.483988
Mo -4.568953 9.391274 12.483988
Mo 1.279637 9.391274 12.483988
Mo -1.279575 9.391279 12.483988
Mo 4.569015 9.391279 12.483988
Mo 1.279622 0.738768 17.480373
Mo 7.128212 0.738768 17.480373
Mo 4.569000 0.738783 17.480373
Mo 10.417590 0.738783 17.480373
Mo 2.924315 3.587464 17.480373
Mo 8.772905 3.587464 17.480373
Mo -1.644658 5.803793 17.480373
Mo 4.203932 5.803793 17.480373
Mo 1.644721 5.803808 17.480373
Mo 7.493311 5.803808 17.480373
Mo 0.000036 8.652489 17.480373
Mo 5.848626 8.652489 17.480373
-------------- next part --------------
@set datapath /public1/home/sc91567/data
&GLOBAL
PROJECT cp2k
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD QUICKSTEP
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ${datapath}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${datapath}/GTH_POTENTIALS
UKS T
WFN_RESTART_FILE_NAME ./RESTART.wfn
MULTIPLICITY 193
CHARGE 0
PLUS_U_METHOD MULliKEN_CHARGES
# SURFACE_DIPOLE_CORRECTION T
# SURF_DIP_DIR
# EXCITATIONS
&QS
EPS_DEFAULT 1.0E-14
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&MGRID
NGRIDS 4
CUTOFF 500
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-7
MAX_SCF 500
ADDED_MOS 500
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END MIXING
&END SCF
&PRINT
&LOWDIN SILENT
FILENAME lowdin
&END LOWDIN
&HIRSHFELD SILENT
FILENAME hirshfeld
&END HIRSHFELD
&MULLIKEN SILENT
FILENAME Mulliken
&END MULLIKEN
# &PLUS_U
# &EACH
# QS_SCF 1
# &END EACH
# &END PLUS_U
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 11.6972 11.6972 19.9858
ALPHA_BETA_GAMMA 90 90 120
&END CELL
&COORD
@INCLUDE 'coord.inc'
&END COORD
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Co1
ELEMENT Co
BASIS_SET DZVP-MOLOPT-SR-GTH-q17
POTENTIAL GTH-PBE-q17
MAGNETIZATION 4.0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 1.1
&END DFT_PLUS_U
&END KIND
&KIND Mo
ELEMENT Mo
BASIS_SET DZVP-MOLOPT-SR-GTH-q14
POTENTIAL GTH-PBE-q14
MAGNETIZATION 0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 1.25
&END DFT_PLUS_U
&END KIND
&END SUBSYS
&END FORCE_EVAL
#&MOTION
# &CELL_OPT
# EXTERNAL_PRESSURE 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
# KEEP_ANGLES T
# KEEP_SYMMETRY T
# OPTIMIZER CG
# # CONSTRAINT Z
# # TYPE DIRECT_CELL_OPT
# &CG
# &LINE_SEARCH
# TYPE 2PNT
# &END LINE_SEARCH
# &END CG
# &END CELL_OPT
# &GEO_OPT
# &END GEO_OPT
# &PRINT
# &TRAJECTORY
# FORMAT PDB
# &END TRAJECTORY
# &END PRINT
#&END MOTION
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