Dear Haibei,
Matthias and Anton,<div>Thank you very much for help.</div><div>Finally, Increasing the the smearing temperature from 300K to 1000K solved the problem.</div><div>The first SCF step converged in 45 steps, and continues smoothly.</div><div><br></div><div><div>My target system is a ionic crystalline with large band gap.</div><div>I will also give some tests using Anton's suggestions by decreasing alpha and will get you updated.<br></div></div><div><br></div><div>Best Regards,</div><div>Geng<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月18日星期五 UTC-7 上午3:26:00<Anton S. Lytvynenko> 写道：<br></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<p>Dear Sun,</p>
<p>1. 157 is not an immense number, and your system seems to move
toward convergence -- it is possible that you get your system
converged just by keeping the program working.<br>
</p>
<p>2. Is it your first optimization step? The next ones should
converge better. Even if SCF is not fully converged in the 1st
step, it still can produce reasonable structure for the 2nd step
which should converge better (sometimes it is the only method if
your initial geometry is intrinsically poor).</p>
<p>3. Your energy mostly oscillates within 10-4 -- 10-5 Eh changing
dE from + to - and vice versa. I would consider reducing ALPHA.</p>
<p>4. You told nothing about the nature of your system. E.g. if it
is metallic phase, you can benefit from Kerker mixing with, say,
BETA 1.5.</p>
<p>Hope that helps.</p>
<p>Yours,</p>
<p>Anton<br>
</p>
<div>17.09.20 01:15, Sun Geng пише:<br>
</div>
<blockquote type="cite"></blockquote></div><div><blockquote type="cite">
Dear CP2K users,
<div><br>
</div>
<div>I am using CP2K to study a bulk system with +1 charge, and
try to optimize the structure.</div>
<div>here is the input:</div>
<div><br>
</div>
<div>
<div><font face="Courier New">&FORCE_EVAL</font></div>
<div><font face="Courier New"> &DFT</font></div>
<div><font face="Courier New"> CHARGE 1</font></div>
<div><font face="Courier New"> UKS</font></div>
<div><font face="Courier New"> BASIS_SET_FILE_NAME
BASIS_MOLOPT_UCL</font></div>
<div><font face="Courier New"> BASIS_SET_FILE_NAME
BASIS_MOLOPT</font></div>
<div><font face="Courier New"> BASIS_SET_FILE_NAME
BASIS_ADMM_MOLOPT</font></div>
<div><font face="Courier New"> BASIS_SET_FILE_NAME
BASIS_ADMM</font></div>
<div><font face="Courier New"> POTENTIAL_FILE_NAME
GTH_POTENTIALS</font></div>
<div><font face="Courier New"> &MGRID</font></div>
<div><font face="Courier New"> CUTOFF 550</font></div>
<div><font face="Courier New"> REL_CUTOFF 50</font></div>
<div><font face="Courier New"> COMMENSURATE</font></div>
<div><font face="Courier New"> &END MGRID</font></div>
<div><font face="Courier New"> &QS</font></div>
<div><font face="Courier New"> EXTRAPOLATION PS</font></div>
<div><font face="Courier New"> EXTRAPOLATION_ORDER 3</font></div>
<div><font face="Courier New"> EPS_DEFAULT 1.0E-12</font></div>
<div><font face="Courier New"> MAP_CONSISTENT T<br>
</font></div>
<div><font face="Courier New"> &END QS</font></div>
<div><font face="Courier New"> &SCF</font></div>
<div><font face="Courier New"> SCF_GUESS RESTART</font></div>
<div><font face="Courier New"> EPS_SCF 1.0E-7</font></div>
<div><font face="Courier New"> MAX_SCF 300</font></div>
<div><font face="Courier New"> ADDED_MOS 100 100</font></div>
<div><font face="Courier New"> &DIAGONALIZATION</font></div>
<div><font face="Courier New"> ALGORITHM STANDARD</font></div>
<div><font face="Courier New"> &END DIAGONALIZATION</font></div>
<div><font face="Courier New"> &SMEAR ON</font></div>
<div><font face="Courier New"> METHOD FERMI_DIRAC</font></div>
<div><font face="Courier New"> ELECTRONIC_TEMPERATURE
[K] 300</font></div>
<div><font face="Courier New"> &END SMEAR</font></div>
<div><font face="Courier New"> &MIXING</font></div>
<div><font face="Courier New"> METHOD BROYDEN_MIXING</font></div>
<div><font face="Courier New"> ALPHA 0.2</font></div>
<div><font face="Courier New"> BETA 1.5</font></div>
<div><font face="Courier New"> NBROYDEN 8</font></div>
<div><font face="Courier New"> &END MIXING</font></div>
<div><font face="Courier New"> &END SCF</font></div>
<div><font face="Courier New"> &XC</font></div>
<div><font face="Courier New"> &XC_FUNCTIONAL PBE</font></div>
<div><font face="Courier New"> &END XC_FUNCTIONAL</font></div>
<div><font face="Courier New"> &END XC</font></div>
<div><font face="Courier New"> &END DFT</font></div>
<div><font face="Courier New"> &SUBSYS</font></div>
<div><font face="Courier New"> &KIND H</font></div>
<div><font face="Courier New"> BASIS_SET
DZVP-MOLOPT-SR-GTH-q1</font></div>
<div><font face="Courier New"> POTENTIAL GTH-PBE-q1</font></div>
<div><font face="Courier New"> &END KIND</font></div>
<div><font face="Courier New"> &KIND O</font></div>
<div><font face="Courier New"> BASIS_SET
DZVP-MOLOPT-SR-GTH-q6</font></div>
<div><font face="Courier New"> POTENTIAL GTH-PBE-q6</font></div>
<div><font face="Courier New"> &END KIND</font></div>
<div><font face="Courier New"> &KIND W</font></div>
<div><font face="Courier New"> BASIS_SET
DZVP-MOLOPT-SR-GTH-q14</font></div>
<div><font face="Courier New"> POTENTIAL GTH-PBE-q14</font></div>
<div><font face="Courier New"> &END KIND</font></div>
<div><font face="Courier New"> &KIND P</font></div>
<div><font face="Courier New"> BASIS_SET
DZVP-MOLOPT-SR-GTH-q5</font></div>
<div><font face="Courier New"> POTENTIAL GTH-PBE-q5</font></div>
<div><font face="Courier New"> &END KIND</font></div>
<div><font face="Courier New"> &KIND Ag</font></div>
<div><font face="Courier New"> BASIS_SET
DZVP-MOLOPT-SR-GTH-q11</font></div>
<div><font face="Courier New"> POTENTIAL GTH-PBE-q11</font></div>
<div><font face="Courier New"> &END KIND</font></div>
<div><font face="Courier New"> &CELL</font></div>
<div><font face="Courier New"> PERIODIC XYZ</font></div>
<div><font face="Courier New"> CELL_FILE_FORMAT CIF</font></div>
<div><font face="Courier New"> CELL_FILE_NAME
optimized.cif</font></div>
<div><font face="Courier New"> &END CELL</font></div>
<div><font face="Courier New"> &TOPOLOGY</font></div>
<div><font face="Courier New"> COORD_FILE_FORMAT CIF</font></div>
<div><font face="Courier New"> COORD_FILE_NAME
optimized.cif</font></div>
<div><font face="Courier New"> &END</font></div>
<div><font face="Courier New"> &END SUBSYS</font></div>
<div><font face="Courier New">&END FORCE_EVAL</font></div>
</div>
<div><br>
</div>
<div>and here is the output for SCF part:</div>
<div>
<div><br>
</div>
<div> <font face="Courier New">Spin 1</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Number of electrons:
446</font></div>
<div><font face="Courier New"> Number of occupied orbitals:
446</font></div>
<div><font face="Courier New"> Number of molecular orbitals:
546</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Spin 2</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Number of electrons:
445</font></div>
<div><font face="Courier New"> Number of occupied orbitals:
445</font></div>
<div><font face="Courier New"> Number of molecular orbitals:
545</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Number of orbital functions:
1840</font></div>
<div><font face="Courier New"> Number of independent orbital
functions: 1840</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Extrapolation method:
initial_guess</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> *** WARNING in
qs_initial_guess.F:280 :: User requested to restart the
***</font></div>
<div><font face="Courier New"> *** wavefunction from the file
named: cp2k-RESTART.wfn. This file does ***</font></div>
<div><font face="Courier New"> *** not exist. Please check the
existence of the file or change properly ***</font></div>
<div><font face="Courier New"> *** the value of the keyword
WFN_RESTART_FILE_NAME. Calculation continues ***</font></div>
<div><font face="Courier New"> *** using ATOMIC GUESS.
***</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> SCF WAVEFUNCTION OPTIMIZATION</font></div>
<div><font face="Courier New"><br>
</font></div>
<div><font face="Courier New"> Step Update method
Time Convergence Total energy Change</font></div>
<div><font face="Courier New">
------------------------------------------------------------------------------</font></div>
<div><font face="Courier New"> 1 NoMix/Diag. 0.20E+00
29.2 0.89451076 -3162.6429026815 -3.16E+03</font></div>
<div><font face="Courier New"> 2 Broy./Diag. 0.20E+00
42.7 0.06835387 -3049.3301192902 1.13E+02</font></div>
<div><font face="Courier New"> 3 Broy./Diag. 0.20E+00
40.9 0.13673666 -3118.6830929147 -6.94E+01</font></div>
<div><font face="Courier New"> 4 Broy./Diag. 0.20E+00
35.7 0.06958362 -3172.9617597277 -5.43E+01</font></div>
<div><font face="Courier New"> 5 Broy./Diag. 0.20E+00
45.9 0.09834453 -3156.7580584199 1.62E+01</font></div>
<div><font face="Courier New"> 6 Broy./Diag. 0.20E+00
40.6 0.08099131 -3158.2583063423 -1.50E+00</font></div>
<div><font face="Courier New"> 7 Broy./Diag. 0.20E+00
32.1 0.03272365 -3157.4381248235 8.20E-01</font></div>
<div><font face="Courier New"> 8 Broy./Diag. 0.20E+00
36.5 0.01783385 -3156.7305115815 7.08E-01</font></div>
<div><font face="Courier New"> 9 Broy./Diag. 0.20E+00
34.8 0.02118559 -3157.7282159160 -9.98E-01</font></div>
<div><font face="Courier New"> 10 Broy./Diag. 0.20E+00
32.2 0.01011534 -3158.9127284866 -1.18E+00</font></div>
<div><font face="Courier New"> 11 Broy./Diag. 0.20E+00
41.7 0.01396047 -3159.1191669326 -2.06E-01</font></div>
<div><font face="Courier New"> 12 Broy./Diag. 0.20E+00
30.5 0.02559684 -3159.1783839356 -5.92E-02</font></div>
<div><font face="Courier New"> 13 Broy./Diag. 0.20E+00
32.8 0.00532253 -3159.2177559710 -3.94E-02</font></div>
<div><font face="Courier New"> 14 Broy./Diag. 0.20E+00
31.8 0.02180308 -3159.1717434947 4.60E-02</font></div>
<div><font face="Courier New"> 15 Broy./Diag. 0.20E+00
36.2 0.01648805 -3159.1430712622 2.87E-02</font></div>
<div><font face="Courier New"> 16 Broy./Diag. 0.20E+00
26.4 0.03447719 -3158.9593624648 1.84E-01</font></div>
<div><font face="Courier New"> 17 Broy./Diag. 0.20E+00
34.5 0.01780160 -3158.8442985597 1.15E-01</font></div>
<div><font face="Courier New"> 18 Broy./Diag. 0.20E+00
26.8 0.01657931 -3158.8923825923 -4.81E-02</font></div>
<div><font face="Courier New"> 19 Broy./Diag. 0.20E+00
34.8 0.02037717 -3158.8916640827 7.19E-04</font></div>
<div><font face="Courier New"> 20 Broy./Diag. 0.20E+00
42.5 0.00485428 -3158.8961038765 -4.44E-03</font></div>
<div><font face="Courier New"> 21 Broy./Diag. 0.20E+00
39.6 0.01150238 -3158.8792816504 1.68E-02</font></div>
<div><font face="Courier New"> 22 Broy./Diag. 0.20E+00
31.7 0.00418097 -3158.8345904231 4.47E-02</font></div>
<div><font face="Courier New"> 23 Broy./Diag. 0.20E+00
42.6 0.00868663 -3158.8200898050 1.45E-02</font></div>
<div><font face="Courier New"> 24 Broy./Diag. 0.20E+00
28.0 0.02012795 -3158.8361601235 -1.61E-02</font></div>
<div><font face="Courier New"> 25 Broy./Diag. 0.20E+00
41.8 0.00273285 -3158.8696842529 -3.35E-02</font></div>
<div><font face="Courier New"> 26 Broy./Diag. 0.20E+00
38.0 0.01834681 -3158.9169936183 -4.73E-02</font></div>
<div><font face="Courier New"> 27 Broy./Diag. 0.20E+00
25.4 0.00390719 -3158.9254900262 -8.50E-03</font></div>
<div><font face="Courier New"> 28 Broy./Diag. 0.20E+00
36.7 0.00732661 -3158.9313554692 -5.87E-03</font></div>
<div><font face="Courier New"> 29 Broy./Diag. 0.20E+00
28.4 0.00944093 -3158.9309376819 4.18E-04</font></div>
<div><font face="Courier New"> 30 Broy./Diag. 0.20E+00
36.5 0.00575205 -3158.9309675431 -2.99E-05</font></div>
<div><font face="Courier New"> 31 Broy./Diag. 0.20E+00
24.2 0.00694190 -3158.9348626028 -3.90E-03</font></div>
<div><font face="Courier New"> 32 Broy./Diag. 0.20E+00
31.6 0.00379752 -3158.9366629862 -1.80E-03</font></div>
<div><font face="Courier New"> 33 Broy./Diag. 0.20E+00
22.5 0.00774378 -3158.9435293508 -6.87E-03</font></div>
<div><font face="Courier New"> 34 Broy./Diag. 0.20E+00
24.8 0.00951415 -3158.9464593354 -2.93E-03</font></div>
<div><font face="Courier New"> 35 Broy./Diag. 0.20E+00
42.1 0.00751249 -3158.9376966328 8.76E-03</font></div>
<div><font face="Courier New"> 36 Broy./Diag. 0.20E+00
26.2 0.00199334 -3158.9353993219 2.30E-03</font></div>
<div><font face="Courier New"> 37 Broy./Diag. 0.20E+00
34.9 0.00427585 -3158.9336122741 1.79E-03</font></div>
<div><font face="Courier New"> 38 Broy./Diag. 0.20E+00
23.0 0.00193232 -3158.9300421729 3.57E-03</font></div>
<div><font face="Courier New"> 39 Broy./Diag. 0.20E+00
36.9 0.00141459 -3158.9253000238 4.74E-03</font></div>
<div><font face="Courier New"> 40 Broy./Diag. 0.20E+00
28.7 0.00308787 -3158.9259688644 -6.69E-04</font></div>
<div><font face="Courier New"> 41 Broy./Diag. 0.20E+00
37.6 0.00099441 -3158.9283356817 -2.37E-03</font></div>
<div><font face="Courier New"> 42 Broy./Diag. 0.20E+00
37.7 0.00086304 -3158.9295288981 -1.19E-03</font></div>
<div><font face="Courier New"> 43 Broy./Diag. 0.20E+00
31.0 0.00233147 -3158.9321116185 -2.58E-03</font></div>
<div><font face="Courier New"> 44 Broy./Diag. 0.20E+00
38.8 0.00282812 -3158.9332794477 -1.17E-03</font></div>
<div><font face="Courier New"> 45 Broy./Diag. 0.20E+00
32.3 0.00179904 -3158.9355324522 -2.25E-03</font></div>
<div><font face="Courier New"> 46 Broy./Diag. 0.20E+00
38.4 0.00070900 -3158.9356072233 -7.48E-05</font></div>
<div><font face="Courier New"> 47 Broy./Diag. 0.20E+00
26.3 0.00178940 -3158.9359573955 -3.50E-04</font></div>
<div><font face="Courier New"> 48 Broy./Diag. 0.20E+00
22.5 0.00148086 -3158.9358158944 1.42E-04</font></div>
<div><font face="Courier New"> 49 Broy./Diag. 0.20E+00
22.6 0.00133155 -3158.9361011237 -2.85E-04</font></div>
<div><font face="Courier New"> 50 Broy./Diag. 0.20E+00
22.4 0.00108193 -3158.9353836539 7.17E-04</font></div>
<div><font face="Courier New"> 51 Broy./Diag. 0.20E+00
22.5 0.00475385 -3158.9365929745 -1.21E-03</font></div>
<div><font face="Courier New"> 52 Broy./Diag. 0.20E+00
22.5 0.00101417 -3158.9414298715 -4.84E-03</font></div>
<div><font face="Courier New"> 53 Broy./Diag. 0.20E+00
22.5 0.00074742 -3158.9408986224 5.31E-04</font></div>
<div><font face="Courier New"> 54 Broy./Diag. 0.20E+00
37.2 0.00160292 -3158.9399250202 9.74E-04</font></div>
<div><font face="Courier New"> 55 Broy./Diag. 0.20E+00
35.0 0.00180981 -3158.9389882830 9.37E-04</font></div>
<div><font face="Courier New"> 56 Broy./Diag. 0.20E+00
34.1 0.00101710 -3158.9389977636 -9.48E-06</font></div>
<div><font face="Courier New"> 57 Broy./Diag. 0.20E+00
23.0 0.00114587 -3158.9392492436 -2.51E-04</font></div>
<div><font face="Courier New"> 58 Broy./Diag. 0.20E+00
37.8 0.00220519 -3158.9387605750 4.89E-04</font></div>
<div><font face="Courier New"> 59 Broy./Diag. 0.20E+00
30.4 0.00032853 -3158.9385569682 2.04E-04</font></div>
<div><font face="Courier New"> 60 Broy./Diag. 0.20E+00
29.3 0.00205265 -3158.9386583532 -1.01E-04</font></div>
<div><font face="Courier New"> 61 Broy./Diag. 0.20E+00
27.8 0.00139873 -3158.9383562600 3.02E-04</font></div>
<div><font face="Courier New"> 62 Broy./Diag. 0.20E+00
38.4 0.00024160 -3158.9390152530 -6.59E-04</font></div>
<div><font face="Courier New"> 63 Broy./Diag. 0.20E+00
28.3 0.00573947 -3158.9396907479 -6.75E-04</font></div>
<div><font face="Courier New"> 64 Broy./Diag. 0.20E+00
38.1 0.00196458 -3158.9410245046 -1.33E-03</font></div>
<div><font face="Courier New"> 65 Broy./Diag. 0.20E+00
45.2 0.00179614 -3158.9411543337 -1.30E-04</font></div>
<div><font face="Courier New"> 66 Broy./Diag. 0.20E+00
29.7 0.00452601 -3158.9414841380 -3.30E-04</font></div>
<div><font face="Courier New"> 67 Broy./Diag. 0.20E+00
35.4 0.00172292 -3158.9413898840 9.43E-05</font></div>
<div><font face="Courier New"> 68 Broy./Diag. 0.20E+00
37.1 0.00326630 -3158.9409273881 4.62E-04</font></div>
<div><font face="Courier New"> 69 Broy./Diag. 0.20E+00
45.2 0.00217994 -3158.9412881453 -3.61E-04</font></div>
<div><font face="Courier New"> 70 Broy./Diag. 0.20E+00
40.6 0.00177248 -3158.9411038537 1.84E-04</font></div>
<div><font face="Courier New"> 71 Broy./Diag. 0.20E+00
40.5 0.00556252 -3158.9403155792 7.88E-04</font></div>
<div><font face="Courier New"> 72 Broy./Diag. 0.20E+00
38.5 0.00065509 -3158.9381473872 2.17E-03</font></div>
<div><font face="Courier New"> 73 Broy./Diag. 0.20E+00
32.8 0.00070470 -3158.9382797518 -1.32E-04</font></div>
<div><font face="Courier New"> 74 Broy./Diag. 0.20E+00
44.3 0.00147190 -3158.9383945291 -1.15E-04</font></div>
<div><font face="Courier New"> 75 Broy./Diag. 0.20E+00
32.6 0.00209594 -3158.9378160701 5.78E-04</font></div>
<div><font face="Courier New"> 76 Broy./Diag. 0.20E+00
42.1 0.00063422 -3158.9378127379 3.33E-06</font></div>
<div><font face="Courier New"> 77 Broy./Diag. 0.20E+00
38.5 0.00354342 -3158.9377893967 2.33E-05</font></div>
<div><font face="Courier New"> 78 Broy./Diag. 0.20E+00
22.4 0.00249106 -3158.9395472286 -1.76E-03</font></div>
<div><font face="Courier New"> 79 Broy./Diag. 0.20E+00
41.5 0.00199009 -3158.9386306696 9.17E-04</font></div>
<div><font face="Courier New"> 80 Broy./Diag. 0.20E+00
44.9 0.00133807 -3158.9383378799 2.93E-04</font></div>
<div><font face="Courier New"> 81 Broy./Diag. 0.20E+00
44.5 0.00165782 -3158.9382333617 1.05E-04</font></div>
<div><font face="Courier New"> 82 Broy./Diag. 0.20E+00
32.9 0.00047526 -3158.9388671865 -6.34E-04</font></div>
<div><font face="Courier New"> 83 Broy./Diag. 0.20E+00
42.9 0.00048036 -3158.9385637254 3.03E-04</font></div>
<div><font face="Courier New"> 84 Broy./Diag. 0.20E+00
45.5 0.00107296 -3158.9386852294 -1.22E-04</font></div>
<div><font face="Courier New"> 85 Broy./Diag. 0.20E+00
41.7 0.00142251 -3158.9383795982 3.06E-04</font></div>
<div><font face="Courier New"> 86 Broy./Diag. 0.20E+00
42.1 0.00082982 -3158.9382992687 8.03E-05</font></div>
<div><font face="Courier New"> 87 Broy./Diag. 0.20E+00
32.3 0.00130730 -3158.9378720570 4.27E-04</font></div>
<div><font face="Courier New"> 88 Broy./Diag. 0.20E+00
43.4 0.00160192 -3158.9379381501 -6.61E-05</font></div>
<div><font face="Courier New"> 89 Broy./Diag. 0.20E+00
44.9 0.00200376 -3158.9369819375 9.56E-04</font></div>
<div><font face="Courier New"> 90 Broy./Diag. 0.20E+00
48.4 0.00030780 -3158.9372356839 -2.54E-04</font></div>
<div><font face="Courier New"> 91 Broy./Diag. 0.20E+00
39.3 0.00041707 -3158.9377762720 -5.41E-04</font></div>
<div><font face="Courier New"> 92 Broy./Diag. 0.20E+00
40.1 0.00058788 -3158.9372819846 4.94E-04</font></div>
<div><font face="Courier New"> 93 Broy./Diag. 0.20E+00
40.5 0.00136910 -3158.9371474170 1.35E-04</font></div>
<div><font face="Courier New"> 94 Broy./Diag. 0.20E+00
39.8 0.00016182 -3158.9367337407 4.14E-04</font></div>
<div><font face="Courier New"> 95 Broy./Diag. 0.20E+00
26.6 0.00238628 -3158.9369656511 -2.32E-04</font></div>
<div><font face="Courier New"> 96 Broy./Diag. 0.20E+00
43.7 0.00116006 -3158.9373876912 -4.22E-04</font></div>
<div><font face="Courier New"> 97 Broy./Diag. 0.20E+00
45.1 0.00207758 -3158.9368022064 5.85E-04</font></div>
<div><font face="Courier New"> 98 Broy./Diag. 0.20E+00
43.6 0.00079290 -3158.9364548934 3.47E-04</font></div>
<div><font face="Courier New"> 99 Broy./Diag. 0.20E+00
46.2 0.00092796 -3158.9372004011 -7.46E-04</font></div>
<div><font face="Courier New"> 100 Broy./Diag. 0.20E+00
38.2 0.00500334 -3158.9376972675 -4.97E-04</font></div>
<div><font face="Courier New"> 101 Broy./Diag. 0.20E+00
40.1 0.00106711 -3158.9381744626 -4.77E-04</font></div>
<div><font face="Courier New"> 102 Broy./Diag. 0.20E+00
41.7 0.00343650 -3158.9377555298 4.19E-04</font></div>
<div><font face="Courier New"> 103 Broy./Diag. 0.20E+00
44.8 0.00267783 -3158.9383934292 -6.38E-04</font></div>
<div><font face="Courier New"> 104 Broy./Diag. 0.20E+00
45.6 0.00071476 -3158.9375202197 8.73E-04</font></div>
<div><font face="Courier New"> 105 Broy./Diag. 0.20E+00
40.4 0.00155390 -3158.9378390866 -3.19E-04</font></div>
<div><font face="Courier New"> 106 Broy./Diag. 0.20E+00
38.8 0.00234517 -3158.9387128348 -8.74E-04</font></div>
<div><font face="Courier New"> 107 Broy./Diag. 0.20E+00
48.5 0.00097231 -3158.9396178203 -9.05E-04</font></div>
<div><font face="Courier New"> 108 Broy./Diag. 0.20E+00
38.3 0.00080812 -3158.9398610567 -2.43E-04</font></div>
<div><font face="Courier New"> 109 Broy./Diag. 0.20E+00
34.3 0.00215088 -3158.9389043870 9.57E-04</font></div>
<div><font face="Courier New"> 110 Broy./Diag. 0.20E+00
31.4 0.00177769 -3158.9383907222 5.14E-04</font></div>
<div><font face="Courier New"> 111 Broy./Diag. 0.20E+00
44.8 0.00065825 -3158.9381760277 2.15E-04</font></div>
<div><font face="Courier New"> 112 Broy./Diag. 0.20E+00
45.5 0.00215273 -3158.9383009723 -1.25E-04</font></div>
<div><font face="Courier New"> 113 Broy./Diag. 0.20E+00
41.6 0.00109198 -3158.9393934584 -1.09E-03</font></div>
<div><font face="Courier New"> 114 Broy./Diag. 0.20E+00
40.0 0.00093046 -3158.9396303494 -2.37E-04</font></div>
<div><font face="Courier New"> 115 Broy./Diag. 0.20E+00
43.3 0.00176033 -3158.9399720471 -3.42E-04</font></div>
<div><font face="Courier New"> 116 Broy./Diag. 0.20E+00
40.1 0.00096409 -3158.9397376651 2.34E-04</font></div>
<div><font face="Courier New"> 117 Broy./Diag. 0.20E+00
45.3 0.00125691 -3158.9392869885 4.51E-04</font></div>
<div><font face="Courier New"> 118 Broy./Diag. 0.20E+00
44.2 0.00132855 -3158.9387103155 5.77E-04</font></div>
<div><font face="Courier New"> 119 Broy./Diag. 0.20E+00
42.3 0.00149879 -3158.9386595393 5.08E-05</font></div>
<div><font face="Courier New"> 120 Broy./Diag. 0.20E+00
30.4 0.00143229 -3158.9384132380 2.46E-04</font></div>
<div><font face="Courier New"> 121 Broy./Diag. 0.20E+00
43.8 0.00179008 -3158.9380890800 3.24E-04</font></div>
<div><font face="Courier New"> 122 Broy./Diag. 0.20E+00
43.4 0.00099314 -3158.9380058169 8.33E-05</font></div>
<div><font face="Courier New"> 123 Broy./Diag. 0.20E+00
42.1 0.00091292 -3158.9385543943 -5.49E-04</font></div>
<div><font face="Courier New"> 124 Broy./Diag. 0.20E+00
34.8 0.00048706 -3158.9392044760 -6.50E-04</font></div>
<div><font face="Courier New"> 125 Broy./Diag. 0.20E+00
43.0 0.00207348 -3158.9394986504 -2.94E-04</font></div>
<div><font face="Courier New"> 126 Broy./Diag. 0.20E+00
45.9 0.00153626 -3158.9405092916 -1.01E-03</font></div>
<div><font face="Courier New"> 127 Broy./Diag. 0.20E+00
40.5 0.00316672 -3158.9406092849 -1.00E-04</font></div>
<div><font face="Courier New"> 128 Broy./Diag. 0.20E+00
43.6 0.00060328 -3158.9411260512 -5.17E-04</font></div>
<div><font face="Courier New"> 129 Broy./Diag. 0.20E+00
40.9 0.00124325 -3158.9398080085 1.32E-03</font></div>
<div><font face="Courier New"> 130 Broy./Diag. 0.20E+00
40.1 0.00105586 -3158.9390224278 7.86E-04</font></div>
<div><font face="Courier New"> 131 Broy./Diag. 0.20E+00
35.2 0.00376178 -3158.9392740528 -2.52E-04</font></div>
<div><font face="Courier New"> 132 Broy./Diag. 0.20E+00
42.1 0.00145841 -3158.9393697934 -9.57E-05</font></div>
<div><font face="Courier New"> 133 Broy./Diag. 0.20E+00
42.1 0.00071196 -3158.9393684613 1.33E-06</font></div>
<div><font face="Courier New"> 134 Broy./Diag. 0.20E+00
41.2 0.00179287 -3158.9391322902 2.36E-04</font></div>
<div><font face="Courier New"> 135 Broy./Diag. 0.20E+00
38.1 0.00044719 -3158.9392016770 -6.94E-05</font></div>
<div><font face="Courier New"> 136 Broy./Diag. 0.20E+00
41.2 0.00157808 -3158.9394541806 -2.53E-04</font></div>
<div><font face="Courier New"> 137 Broy./Diag. 0.20E+00
47.0 0.00098181 -3158.9396660200 -2.12E-04</font></div>
<div><font face="Courier New"> 138 Broy./Diag. 0.20E+00
39.5 0.00162220 -3158.9396913205 -2.53E-05</font></div>
<div><font face="Courier New"> 139 Broy./Diag. 0.20E+00
43.0 0.00289676 -3158.9400550759 -3.64E-04</font></div>
<div><font face="Courier New"> 140 Broy./Diag. 0.20E+00
39.7 0.00149967 -3158.9406717084 -6.17E-04</font></div>
<div><font face="Courier New"> 141 Broy./Diag. 0.20E+00
46.1 0.00159591 -3158.9412353749 -5.64E-04</font></div>
<div><font face="Courier New"> 142 Broy./Diag. 0.20E+00
42.4 0.00187668 -3158.9411012693 1.34E-04</font></div>
<div><font face="Courier New"> 143 Broy./Diag. 0.20E+00
40.1 0.00067059 -3158.9401622911 9.39E-04</font></div>
<div><font face="Courier New"> 144 Broy./Diag. 0.20E+00
38.5 0.00078557 -3158.9394849052 6.77E-04</font></div>
<div><font face="Courier New"> 145 Broy./Diag. 0.20E+00
41.4 0.00040215 -3158.9390501939 4.35E-04</font></div>
<div><font face="Courier New"> 146 Broy./Diag. 0.20E+00
44.3 0.00050394 -3158.9388948113 1.55E-04</font></div>
<div><font face="Courier New"> 147 Broy./Diag. 0.20E+00
40.1 0.00021931 -3158.9388883119 6.50E-06</font></div>
<div><font face="Courier New"> 148 Broy./Diag. 0.20E+00
37.5 0.00008719 -3158.9387984249 8.99E-05</font></div>
<div><font face="Courier New"> 149 Broy./Diag. 0.20E+00
39.7 0.00027253 -3158.9386912028 1.07E-04</font></div>
<div><font face="Courier New"> 150 Broy./Diag. 0.20E+00
49.0 0.00024084 -3158.9387118442 -2.06E-05</font></div>
<div><font face="Courier New"> 151 Broy./Diag. 0.20E+00
38.3 0.00056008 -3158.9386458855 6.60E-05</font></div>
<div><font face="Courier New"> 152 Broy./Diag. 0.20E+00
39.0 0.00023938 -3158.9386947094 -4.88E-05</font></div>
<div><font face="Courier New"> 153 Broy./Diag. 0.20E+00
34.3 0.00032498 -3158.9386747222 2.00E-05</font></div>
<div><font face="Courier New"> 154 Broy./Diag. 0.20E+00
42.4 0.00012525 -3158.9385975305 7.72E-05</font></div>
<div><font face="Courier New"> 155 Broy./Diag. 0.20E+00
33.1 0.00018100 -3158.9385321803 6.54E-05</font></div>
<div><font face="Courier New"> 156 Broy./Diag. 0.20E+00
39.9 0.00040027 -3158.9384314946 1.01E-04</font></div>
<div><font face="Courier New"> 157 Broy./Diag. 0.20E+00
43.0 0.00092647 -3158.9384077964 2.37E-05</font></div>
</div>
<div><font face="Courier New"><br>
</font></div>
<div>The SCF did not converge in 157 steps and then I killed the
job. </div>
<div>I also tried to increase the CUTOFF to 800 Ry, but it did not
work.</div>
<div>Switching the SCF method to OT method also did not help.</div>
<div><br>
</div>
<div>Is there anything trick that improves the convergence?</div>
<div>Thank you very much in advance.</div>
<div><br>
Best Regards,<br>
Geng</div></blockquote></div><div><blockquote type="cite">
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