<div dir="ltr"><pre class="gmail-tw-data-text gmail-tw-text-large gmail-XcVN5d gmail-tw-ta" id="gmail-tw-target-text" style="unicode-bidi:isolate;font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;overflow:hidden;width:270.014px;white-space:pre-wrap;color:rgb(32,33,36);font-family:"Google Sans",arial,sans-serif">Thank you very much.</pre><pre class="gmail-tw-data-text gmail-tw-text-large gmail-XcVN5d gmail-tw-ta" id="gmail-tw-target-text" style="unicode-bidi:isolate;font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;overflow:hidden;width:270.014px;white-space:pre-wrap;color:rgb(32,33,36);font-family:"Google Sans",arial,sans-serif"> I'll follow your advice.</pre><pre class="gmail-tw-data-text gmail-tw-text-large gmail-XcVN5d gmail-tw-ta" id="gmail-tw-target-text" style="unicode-bidi:isolate;font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;overflow:hidden;width:270.014px;white-space:pre-wrap;color:rgb(32,33,36);font-family:"Google Sans",arial,sans-serif">Alberto</pre><pre class="gmail-tw-data-text gmail-tw-text-large gmail-XcVN5d gmail-tw-ta" id="gmail-tw-target-text" style="unicode-bidi:isolate;font-size:28px;line-height:36px;background-color:rgb(248,249,250);border:none;padding:2px 0.14em 2px 0px;overflow:hidden;width:270.014px;white-space:pre-wrap;color:rgb(32,33,36);font-family:"Google Sans",arial,sans-serif">
</pre></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno sab 27 mar 2021 alle ore 12:19 Marcella Iannuzzi <<a href="mailto:marci...@gmail.com">marci...@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div>Hi, <div><br></div><div>I see some possible issues in your input. </div><div>The simulation cell is small, maybe you can try to double it at least along the B axis.</div><div>The LDA approximation is for sure not a good choice for what seems to be an oxide.</div><div>I suggest to use a GGA functional and to adapt the choice of the pseudo potential. </div><div>MOLOPT basis set are also a better choice.</div><div>EPS_DEFAULT is too inaccurate, use at least the default 10^-10 ore tighter.</div><div>EPS_SCF is also not very tight, but obviously this is not the problem right now. </div><div>For GEO_OPT I would anyway suggest at least 10^-6</div><div>The diagonalization should work, but probably with a smaller ALPHA parameter.</div><div>However, OT with a proper preconditioner should be more efficient in this case.</div><div><br></div><div>Best </div><div>Marcella</div><div> <br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, March 26, 2021 at 9:47:21 PM UTC+1 alberto wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><span dir="ltr">Dear cp2k's users,</span></div><span dir="ltr">It's my first geometry optimization calculation with CP2K and I'm having convergence issues. </span><div><span dir="ltr">In fact, at the end of each scf iteration the message: *** WARNING in qs_scf.F: 576 :: SCF run NOT converged *** appears.</span></div><div><span dir="ltr"> I believe there are problems with my input. Could someone give me some suggestions? </span></div><div><span dir="ltr">I wanted to attach the output but the system wouldn't let me.
So I reported a part of it where I show the problem.
I apologize.</span><br></div>OUTPUT:<div><div>DBCSR| CPU Multiplication driver BLAS</div><div> DBCSR| Multrec recursion limit 512</div><div> DBCSR| Multiplication stack size 1000</div><div> DBCSR| Maximum elements for images UNLIMITED</div><div> DBCSR| Multiplicative factor virtual images 1</div><div> DBCSR| Use multiplication densification T</div><div> DBCSR| Multiplication size stacks 3</div><div> DBCSR| Use memory pool for CPU allocation F</div><div> DBCSR| OMP: Current number of threads 8</div><div> DBCSR| OMP: Max number of threads 8</div><div> DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00</div><div><br></div><div><br></div><div> **** **** ****** ** PROGRAM STARTED AT 2021-03-24 15:07:07.679</div><div> ***** ** *** *** ** PROGRAM STARTED ON cg8</div><div> ** **** ****** PROGRAM STARTED BY qe</div><div> ***** ** ** ** ** PROGRAM PROCESS ID 31714</div><div> **** ** ******* ** PROGRAM STARTED IN /home/qe/qe-6.4.1/PHonon/examples/Fe5</div><div> CO/CP2K</div><div><br></div><div> CP2K| version string: CP2K version 8.1</div><div> CP2K| source code revision number: git:0b61f2f</div><div> CP2K| cp2kflags: omp libint fftw3 libxc spglib check_diag libvori libbqb </div><div> CP2K| is freely available from <a href="https://www.cp2k.org/" rel="nofollow" target="_blank">https://www.cp2k.org/</a></div><div> CP2K| Program compiled at Sun Jan 3 17:23:55 CET 2021</div><div> CP2K| Program compiled on <a href="http://merlin-l-001.psi.ch" rel="nofollow" target="_blank">merlin-l-001.psi.ch</a></div><div> CP2K| Program compiled for Linux-x86-64-gfortran-generic</div><div> CP2K| Data directory path /scratch/krack/github/cp2k-8.1/data</div><div> CP2K| Input file name FeCO5.Geo_Opt_cutoff400_LDA_lasco.inp</div><div><br></div><div> GLOBAL| Force Environment number 1</div><div> GLOBAL| Basis set file name BASIS_SET</div><div> GLOBAL| Potential file name GTH_POTENTIALS</div><div> GLOBAL| MM Potential file name MM_POTENTIAL</div><div> GLOBAL| Coordinate file name __STD_INPUT__</div><div> GLOBAL| Method name CP2K</div><div> GLOBAL| Project name FeCO5.Geo_Opt_cutoff400_LDA_lasco</div><div> GLOBAL| Preferred FFT library FFTW3</div><div> GLOBAL| Preferred diagonalization lib. SL</div><div> GLOBAL| Run type GEO_OPT</div><div> GLOBAL| All-to-all communication in single precision F</div><div> GLOBAL| FFTs using library dependent lengths F</div><div> GLOBAL| Global print level LOW</div><div> GLOBAL| MPI I/O enabled T</div><div> GLOBAL| Total number of message passing processes 1</div><div> GLOBAL| Number of threads for this process 8</div><div> GLOBAL| This output is from process 0</div><div> GLOBAL| CPU model name Intel(R) Core(TM) i7-7700K CPU @ 4.20GHz</div><div><br></div><div> MEMORY| system memory details [Kb]</div><div> MEMORY| rank 0 min max average</div><div> MEMORY| MemTotal 16229524 16229524 16229524 16229524</div><div> MEMORY| MemFree 9307200 9307200 9307200 9307200</div><div> MEMORY| Buffers 20 20 20 20</div><div> MEMORY| Cached 1871648 1871648 1871648 1871648</div><div> MEMORY| Slab 251228 251228 251228 251228</div><div> MEMORY| SReclaimable 176648 176648 176648 176648</div><div> MEMORY| MemLikelyFree 11355516 11355516 11355516 11355516</div><div><br></div><div><br></div><div> GENERATE| Preliminary Number of Bonds generated: 0</div><div> GENERATE| Achieved consistency in connectivity generation.</div><div><br></div><div> *******************************************************************************</div><div> *******************************************************************************</div><div> ** **</div><div> ** ##### ## ## **</div><div> ** ## ## ## ## ## **</div><div> ** ## ## ## ###### **</div><div> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **</div><div> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **</div><div> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **</div><div> ** ## ### ## ## ## ## ## ## ## ## ## ## **</div><div> ** ####### ##### ## ##### ## ## #### ## ##### ## **</div><div> ** ## ## **</div><div> ** **</div><div> ** ... make the atoms dance **</div><div> ** **</div><div> ** Copyright (C) by CP2K developers group (2000 - 2020) **</div><div> ** J. Chem. Phys. 152, 194103 (2020) **</div><div> ** **</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> TOTAL NUMBERS AND MAXIMUM NUMBERS</div><div><br></div><div> Total number of - Atomic kinds: 3</div><div> - Atoms: 44</div><div> - Shell sets: 84</div><div> - Shells: 228</div><div> - Primitive Cartesian functions: 224</div><div> - Cartesian basis functions: 644</div><div> - Spherical basis functions: 596</div><div><br></div><div> Maximum angular momentum of- Orbital basis functions: 2</div><div> - Local part of the GTH pseudopotential: 2</div><div> - Non-local part of the GTH pseudopotential: 3</div><div><br></div><div><br></div><div> SCF PARAMETERS Density guess: ATOMIC</div><div> --------------------------------------------------------</div><div> max_scf: 500</div><div> max_scf_history: 0</div><div> max_diis: 4</div><div> --------------------------------------------------------</div><div> eps_scf: 1.00E-05</div><div> eps_scf_history: 0.00E+00</div><div> eps_diis: 1.00E-01</div><div> eps_eigval: 1.00E-05</div><div> --------------------------------------------------------</div><div> level_shift [a.u.]: 0.00</div><div> --------------------------------------------------------</div><div> Mixing method: DIRECT_P_MIXING</div><div> --------------------------------------------------------</div><div> No outer SCF</div><div><br></div><div> *******************************************************************************</div><div> *** STARTING GEOMETRY OPTIMIZATION ***</div><div> *** CONJUGATE GRADIENTS ***</div><div> *******************************************************************************</div><div><br></div><div> Number of electrons: 264</div><div> Number of occupied orbitals: 132</div><div> Number of molecular orbitals: 132</div><div><br></div><div> Number of orbital functions: 596</div><div> Number of independent orbital functions: 596</div><div><br></div><div> Extrapolation method: initial_guess</div><div><br></div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 P_Mix/Diag. 0.40E+00 6.8 1.31591016 -926.6016080406 -9.27E+02</div><div> 2 P_Mix/Diag. 0.40E+00 9.4 1.03729695 -927.0970973172 -4.95E-01</div><div> 3 P_Mix/Diag. 0.40E+00 9.4 1.38536515 -925.9582430307 1.14E+00</div><div> 4 P_Mix/Diag. 0.40E+00 9.2 1.42648980 -924.4609867083 1.50E+00</div><div> 5 P_Mix/Diag. 0.40E+00 9.3 4.36975954 -920.6979918101 3.76E+00</div><div> 6 P_Mix/Diag. 0.40E+00 9.2 7.10933777 -918.2311197237 2.47E+00</div><div> 7 P_Mix/Diag. 0.40E+00 9.3 3.69249193 -915.4227730842 2.81E+00</div><div> 8 P_Mix/Diag. 0.40E+00 9.5 5.66593400 -914.0961527354 1.33E+00</div><div> 9 P_Mix/Diag. 0.40E+00 9.0 4.38178894 -912.4466571558 1.65E+00</div><div> 10 P_Mix/Diag. 0.40E+00 9.2 21.38697493 -911.7811182257 6.66E-01</div><div> 11 P_Mix/Diag. 0.40E+00 9.5 64.16184043 -905.7001296048 6.08E+00</div><div> 12 P_Mix/Diag. 0.40E+00 9.4 67.31577286 -853.0100894931 5.27E+01</div><div> 13 P_Mix/Diag. 0.40E+00 9.5 88.29252221 -711.8865098302 1.41E+02</div><div> 14 P_Mix/Diag. 0.40E+00 9.5 84.75022128 -716.2640408003 -4.38E+00</div><div> 15 P_Mix/Diag. 0.40E+00 9.7 90.25043246 -674.2784046270 4.20E+01</div><div> 16 P_Mix/Diag. 0.40E+00 9.6 80.73235781 -673.5678257980 7.11E-01</div><div> 17 P_Mix/Diag. 0.40E+00 9.6 71.36395573 -657.7679308408 1.58E+01</div><div> 18 P_Mix/Diag. 0.40E+00 9.7 80.20263536 -656.2958379782 1.47E+00</div><div> 19 P_Mix/Diag. 0.40E+00 9.2 80.45104428 -651.7837749450 4.51E+00</div><div> 20 P_Mix/Diag. 0.40E+00 9.2 76.78918029 -651.4075436893 3.76E-01</div><div> 21 P_Mix/Diag. 0.40E+00 9.6 73.39972125 -649.3935331536 2.01E+00</div><div> 22 P_Mix/Diag. 0.40E+00 9.7 76.31152174 -649.0212290718 3.72E-01</div><div> 23 P_Mix/Diag. 0.40E+00 9.5 76.31242264 -648.5952976460 4.26E-01</div><div> 24 P_Mix/Diag. 0.40E+00 9.7 75.54034180 -648.5722701987 2.30E-02</div><div> 25 P_Mix/Diag. 0.40E+00 9.2 74.95056096 -648.2645539792 3.08E-01</div><div> 26 P_Mix/Diag. 0.40E+00 9.7 75.42531681 -648.1794636173 8.51E-02</div><div> 27 P_Mix/Diag. 0.40E+00 9.5 75.13337063 -648.1609225776 1.85E-02</div><div> 28 P_Mix/Diag. 0.40E+00 9.5 75.30547606 -648.1778255722 -1.69E-02</div><div> 29 P_Mix/Diag. 0.40E+00 9.4 75.20582239 -648.1165226652 6.13E-02</div><div> 30 P_Mix/Diag. 0.40E+00 9.2 75.26661299 -648.0956124995 2.09E-02</div><div> 31 P_Mix/Diag. 0.40E+00 9.5 75.22774842 -648.1023401545 -6.73E-03</div><div> 32 P_Mix/Diag. 0.40E+00 9.5 75.26421385 -648.1144514701 -1.21E-02</div><div> 33 P_Mix/Diag. 0.40E+00 9.6 75.24355753 -648.0972192421 1.72E-02</div><div> 34 P_Mix/Diag. 0.40E+00 9.6 75.24462823 -648.0927682940 4.45E-03</div><div> 35 P_Mix/Diag. 0.40E+00 9.6 75.24313375 -648.0946576354 -1.89E-03</div><div> 36 P_Mix/Diag. 0.40E+00 9.6 75.25439730 -648.1017516226 -7.09E-03</div><div> 37 P_Mix/Diag. 0.40E+00 9.7 75.24802127 -648.0945533561 7.20E-03</div><div> 38 P_Mix/Diag. 0.40E+00 9.6 75.24416935 -648.0951173606 -5.64E-04</div><div> 39 P_Mix/Diag. 0.40E+00 9.6 75.24615568 -648.0937909131 1.33E-03</div><div> 40 P_Mix/Diag. 0.40E+00 9.6 75.25067628 -648.0985314002 -4.74E-03</div><div> 41 P_Mix/Diag. 0.40E+00 9.6 75.24806281 -648.0940832042 4.45E-03</div><div> 42 P_Mix/Diag. 0.40E+00 9.7 75.24571395 -648.0963547625 -2.27E-03</div><div> 43 P_Mix/Diag. 0.40E+00 9.6 75.24698501 -648.0937713717 2.58E-03</div><div> 44 P_Mix/Diag. 0.40E+00 9.6 75.24895285 -648.0975689551 -3.80E-03</div><div> 45 P_Mix/Diag. 0.40E+00 9.8 75.24778076 -648.0939533083 3.62E-03</div><div> 46 P_Mix/Diag. 0.40E+00 9.3 75.24670501 -648.0968356466 -2.88E-03</div><div> 47 P_Mix/Diag. 0.40E+00 9.6 75.24728174 -648.0938169333 3.02E-03</div><div> 48 P_Mix/Diag. 0.40E+00 9.5 75.24814765 -648.0972567362 -3.44E-03</div><div> 49 P_Mix/Diag. 0.40E+00 9.6 75.24761161 -648.0939034638 3.35E-03</div><div> 50 P_Mix/Diag. 0.40E+00 9.5 75.24717802 -648.0970077844 -3.10E-03</div><div> 51 P_Mix/Diag. 0.40E+00 9.7 75.24739810 -648.0938449290 3.16E-03</div><div> 52 P_Mix/Diag. 0.40E+00 9.5 75.24778170 -648.0971521062 -3.31E-03</div><div> 53 P_Mix/Diag. 0.40E+00 9.5 75.24753118 -648.0938824110 3.27E-03</div><div> 54 P_Mix/Diag. 0.40E+00 9.5 75.24737626 -648.0970675757 -3.19E-03</div><div> 55 P_Mix/Diag. 0.40E+00 9.8 75.24744300 -648.0938580671 3.21E-03</div><div> 56 P_Mix/Diag. 0.40E+00 9.6 75.24761733 -648.0971166850 -3.26E-03</div><div> 57 P_Mix/Diag. 0.40E+00 9.4 75.24749487 -648.0938735436 3.24E-03</div><div> 58 P_Mix/Diag. 0.40E+00 9.7 75.24745026 -648.0970880640 -3.21E-03</div><div> 59 P_Mix/Diag. 0.40E+00 9.5 75.24745889 -648.0938636983 3.22E-03</div><div> 60 P_Mix/Diag. 0.40E+00 9.6 75.24754199 -648.0971046804 -3.24E-03</div><div> 61 P_Mix/Diag. 0.40E+00 9.6 75.24747819 -648.0938698979 3.23E-03</div><div> 62 P_Mix/Diag. 0.40E+00 9.7 75.24747282 -648.0970950294 -3.23E-03</div><div> 63 P_Mix/Diag. 0.40E+00 9.8 75.24746337 -648.0938660048 3.23E-03</div><div> 64 P_Mix/Diag. 0.40E+00 9.5 75.24750532 -648.0971006221 -3.23E-03</div><div> 65 P_Mix/Diag. 0.40E+00 9.6 75.24746999 -648.0938684350 3.23E-03</div><div> 66 P_Mix/Diag. 0.40E+00 9.5 75.24747578 -648.0970973834 -3.23E-03</div><div> 67 P_Mix/Diag. 0.40E+00 9.6 75.24746366 -648.0938669229 3.23E-03</div><div> 68 P_Mix/Diag. 0.40E+00 9.7 75.24748568 -648.0970992557 -3.23E-03</div><div> 69 P_Mix/Diag. 0.40E+00 9.3 75.24746552 -648.0938678599 3.23E-03</div><div> 70 P_Mix/Diag. 0.40E+00 9.5 75.24747223 -648.0970981746 -3.23E-03</div><div> 71 P_Mix/Diag. 0.40E+00 9.7 75.24746262 -648.0938672811 3.23E-03</div><div> 72 P_Mix/Diag. 0.40E+00 9.8 75.24747398 -648.0970987978 -3.23E-03</div><div> 73 P_Mix/Diag. 0.40E+00 9.7 75.24746280 -648.0938676375 3.23E-03</div><div> 74 P_Mix/Diag. 0.40E+00 9.6 75.24746723 -648.0970984390 -3.23E-03</div><div> 75 P_Mix/Diag. 0.40E+00 9.7 75.24746133 -648.0938674186 3.23E-03</div><div> 76 P_Mix/Diag. 0.40E+00 9.5 75.24746636 -648.0970986452 -3.23E-03</div><div> 77 P_Mix/Diag. 0.40E+00 9.9 75.24746100 -648.0938675527 3.23E-03</div><div> 78 P_Mix/Diag. 0.40E+00 9.3 75.24746259 -648.0970985269 -3.23E-03</div><div> 79 P_Mix/Diag. 0.40E+00 9.7 75.24746018 -648.0938674707 3.23E-03</div><div> 80 P_Mix/Diag. 0.40E+00 9.3 75.24746113 -648.0970985947 -3.23E-03</div><div> 81 P_Mix/Diag. 0.40E+00 9.2 75.24745975 -648.0938675207 3.23E-03</div><div> 82 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0970985559 -3.23E-03</div><div> 83 P_Mix/Diag. 0.40E+00 9.7 75.24745925 -648.0938674903 3.23E-03</div><div> 84 P_Mix/Diag. 0.40E+00 9.5 75.24746125 -648.0970985780 -3.23E-03</div><div> 85 P_Mix/Diag. 0.40E+00 9.7 75.24745969 -648.0938675088 3.23E-03</div><div> 86 P_Mix/Diag. 0.40E+00 9.7 75.24746235 -648.0970985655 -3.23E-03</div><div> 87 P_Mix/Diag. 0.40E+00 9.7 75.24745992 -648.0938674976 3.23E-03</div><div> 88 P_Mix/Diag. 0.40E+00 9.4 75.24746361 -648.0970985726 -3.23E-03</div><div> 89 P_Mix/Diag. 0.40E+00 9.6 75.24746027 -648.0938675044 3.23E-03</div><div> 90 P_Mix/Diag. 0.40E+00 9.6 75.24746440 -648.0970985686 -3.23E-03</div><div> 91 P_Mix/Diag. 0.40E+00 9.4 75.24746042 -648.0938675003 3.23E-03</div><div> 92 P_Mix/Diag. 0.40E+00 9.5 75.24746522 -648.0970985709 -3.23E-03</div><div> 93 P_Mix/Diag. 0.40E+00 9.1 75.24746067 -648.0938675027 3.23E-03</div><div> 94 P_Mix/Diag. 0.40E+00 9.7 75.24746570 -648.0970985696 -3.23E-03</div><div> 95 P_Mix/Diag. 0.40E+00 9.3 75.24746074 -648.0938675012 3.23E-03</div><div> 96 P_Mix/Diag. 0.40E+00 9.6 75.24746620 -648.0970985703 -3.23E-03</div><div> 97 P_Mix/Diag. 0.40E+00 9.7 75.24746091 -648.0938675021 3.23E-03</div><div> 98 P_Mix/Diag. 0.40E+00 9.7 75.24746644 -648.0970985699 -3.23E-03</div><div> 99 P_Mix/Diag. 0.40E+00 9.7 75.24746093 -648.0938675016 3.23E-03</div><div> 100 P_Mix/Diag. 0.40E+00 9.8 75.24746671 -648.0970985701 -3.23E-03</div><div> 101 P_Mix/Diag. 0.40E+00 9.6 75.24746104 -648.0938675019 3.23E-03</div><div> 102 P_Mix/Diag. 0.40E+00 9.7 75.24746676 -648.0970985700 -3.23E-03</div><div> 103 P_Mix/Diag. 0.40E+00 9.5 75.24746101 -648.0938675017 3.23E-03</div><div> 104 P_Mix/Diag. 0.40E+00 9.6 75.24746685 -648.0970985701 -3.23E-03</div><div> 105 P_Mix/Diag. 0.40E+00 9.9 75.24746108 -648.0938675018 3.23E-03</div><div> 106 P_Mix/Diag. 0.40E+00 9.6 75.24746675 -648.0970985700 -3.23E-03</div><div> 107 P_Mix/Diag. 0.40E+00 9.7 75.24746102 -648.0938675018 3.23E-03</div><div> 108 P_Mix/Diag. 0.40E+00 9.5 75.24746672 -648.0970985700 -3.23E-03</div><div> 109 P_Mix/Diag. 0.40E+00 9.5 75.24746105 -648.0938675018 3.23E-03</div><div> 110 P_Mix/Diag. 0.40E+00 9.6 75.24746652 -648.0970985700 -3.23E-03</div><div> 111 P_Mix/Diag. 0.40E+00 9.7 75.24746097 -648.0938675018 3.23E-03</div><div> 112 P_Mix/Diag. 0.40E+00 9.7 75.24746640 -648.0970985700 -3.23E-03</div><div> 113 P_Mix/Diag. 0.40E+00 9.6 75.24746098 -648.0938675018 3.23E-03</div><div> 114 P_Mix/Diag. 0.40E+00 10.1 75.24746613 -648.0970985700 -3.23E-03</div><div> 115 P_Mix/Diag. 0.40E+00 9.5 75.24746088 -648.0938675018 3.23E-03</div><div> 116 P_Mix/Diag. 0.40E+00 9.6 75.24746596 -648.0970985700 -3.23E-03</div><div> 117 P_Mix/Diag. 0.40E+00 9.3 75.24746088 -648.0938675018 3.23E-03</div><div> 118 P_Mix/Diag. 0.40E+00 9.5 75.24746564 -648.0970985700 -3.23E-03</div><div> 119 P_Mix/Diag. 0.40E+00 9.4 75.24746076 -648.0938675018 3.23E-03</div><div> 120 P_Mix/Diag. 0.40E+00 9.3 75.24746543 -648.0970985700 -3.23E-03</div><div> 121 P_Mix/Diag. 0.40E+00 9.6 75.24746076 -648.0938675018 3.23E-03</div><div> 122 P_Mix/Diag. 0.40E+00 9.5 75.24746510 -648.0970985700 -3.23E-03</div><div> 123 P_Mix/Diag. 0.40E+00 9.5 75.24746063 -648.0938675018 3.23E-03</div><div> 124 P_Mix/Diag. 0.40E+00 9.6 75.24746487 -648.0970985700 -3.23E-03</div><div> 125 P_Mix/Diag. 0.40E+00 9.7 75.24746062 -648.0938675018 3.23E-03</div><div> 126 P_Mix/Diag. 0.40E+00 9.5 75.24746452 -648.0970985700 -3.23E-03</div><div> 127 P_Mix/Diag. 0.40E+00 9.8 75.24746050 -648.0938675018 3.23E-03</div><div> 128 P_Mix/Diag. 0.40E+00 9.5 75.24746429 -648.0970985700 -3.23E-03</div><div> 129 P_Mix/Diag. 0.40E+00 9.3 75.24746049 -648.0938675018 3.23E-03</div><div> 130 P_Mix/Diag. 0.40E+00 9.7 75.24746395 -648.0970985700 -3.23E-03</div><div> 131 P_Mix/Diag. 0.40E+00 9.6 75.24746036 -648.0938675018 3.23E-03</div><div> 132 P_Mix/Diag. 0.40E+00 9.5 75.24746373 -648.0970985700 -3.23E-03</div><div> 133 P_Mix/Diag. 0.40E+00 9.5 75.24746035 -648.0938675018 3.23E-03</div><div> 134 P_Mix/Diag. 0.40E+00 9.6 75.24746339 -648.0970985700 -3.23E-03</div><div> 135 P_Mix/Diag. 0.40E+00 9.4 75.24746023 -648.0938675018 3.23E-03</div><div> 136 P_Mix/Diag. 0.40E+00 9.4 75.24746318 -648.0970985700 -3.23E-03</div><div> 137 P_Mix/Diag. 0.40E+00 9.7 75.24746022 -648.0938675018 3.23E-03</div><div> 138 P_Mix/Diag. 0.40E+00 9.7 75.24746286 -648.0970985700 -3.23E-03</div><div> 139 P_Mix/Diag. 0.40E+00 9.6 75.24746010 -648.0938675018 3.23E-03</div><div> 140 P_Mix/Diag. 0.40E+00 10.0 75.24746267 -648.0970985700 -3.23E-03</div><div> 141 P_Mix/Diag. 0.40E+00 9.8 75.24746010 -648.0938675018 3.23E-03</div><div> 142 P_Mix/Diag. 0.40E+00 9.7 75.24746237 -648.0970985700 -3.23E-03</div><div> 143 P_Mix/Diag. 0.40E+00 9.5 75.24745998 -648.0938675018 3.23E-03</div><div> 144 P_Mix/Diag. 0.40E+00 9.8 75.24746220 -648.0970985700 -3.23E-03</div><div> 145 P_Mix/Diag. 0.40E+00 9.4 75.24745999 -648.0938675018 3.23E-03</div><div> 146 P_Mix/Diag. 0.40E+00 9.9 75.24746192 -648.0970985700 -3.23E-03</div><div> 147 P_Mix/Diag. 0.40E+00 9.9 75.24745988 -648.0938675018 3.23E-03</div><div> 148 P_Mix/Diag. 0.40E+00 9.8 75.24746177 -648.0970985700 -3.23E-03</div><div> 149 P_Mix/Diag. 0.40E+00 9.8 75.24745988 -648.0938675018 3.23E-03</div><div> 150 P_Mix/Diag. 0.40E+00 9.8 75.24746151 -648.0970985700 -3.23E-03</div><div> 151 P_Mix/Diag. 0.40E+00 9.9 75.24745978 -648.0938675018 3.23E-03</div><div> 152 P_Mix/Diag. 0.40E+00 9.4 75.24746139 -648.0970985700 -3.23E-03</div><div> 153 P_Mix/Diag. 0.40E+00 9.6 75.24745979 -648.0938675018 3.23E-03</div><div> 154 P_Mix/Diag. 0.40E+00 9.6 75.24746115 -648.0970985700 -3.23E-03</div><div> 155 P_Mix/Diag. 0.40E+00 9.7 75.24745969 -648.0938675018 3.23E-03</div><div> 156 P_Mix/Diag. 0.40E+00 9.6 75.24746104 -648.0970985700 -3.23E-03</div><div> 157 P_Mix/Diag. 0.40E+00 9.2 75.24745971 -648.0938675018 3.23E-03</div><div> 158 P_Mix/Diag. 0.40E+00 9.6 75.24746083 -648.0970985700 -3.23E-03</div><div> 159 P_Mix/Diag. 0.40E+00 9.8 75.24745961 -648.0938675018 3.23E-03</div><div> 160 P_Mix/Diag. 0.40E+00 9.3 75.24746075 -648.0970985700 -3.23E-03</div><div> 161 P_Mix/Diag. 0.40E+00 9.5 75.24745964 -648.0938675018 3.23E-03</div><div> 162 P_Mix/Diag. 0.40E+00 9.6 75.24746055 -648.0970985700 -3.23E-03</div><div> 163 P_Mix/Diag. 0.40E+00 9.6 75.24745955 -648.0938675018 3.23E-03</div><div> 164 P_Mix/Diag. 0.40E+00 9.7 75.24746048 -648.0970985700 -3.23E-03</div><div> 165 P_Mix/Diag. 0.40E+00 9.7 75.24745958 -648.0938675018 3.23E-03</div><div> 166 P_Mix/Diag. 0.40E+00 9.8 75.24746031 -648.0970985700 -3.23E-03</div><div> 167 P_Mix/Diag. 0.40E+00 9.6 75.24745949 -648.0938675018 3.23E-03</div><div> 168 P_Mix/Diag. 0.40E+00 9.7 75.24746026 -648.0970985700 -3.23E-03</div><div> 169 P_Mix/Diag. 0.40E+00 9.6 75.24745952 -648.0938675018 3.23E-03</div><div> 170 P_Mix/Diag. 0.40E+00 9.7 75.24746010 -648.0970985700 -3.23E-03</div><div> 171 P_Mix/Diag. 0.40E+00 9.7 75.24745944 -648.0938675018 3.23E-03</div><div> 172 P_Mix/Diag. 0.40E+00 9.6 75.24746007 -648.0970985700 -3.23E-03</div><div> 173 P_Mix/Diag. 0.40E+00 9.6 75.24745948 -648.0938675018 3.23E-03</div><div> 174 P_Mix/Diag. 0.40E+00 9.7 75.24745993 -648.0970985700 -3.23E-03</div><div> 175 P_Mix/Diag. 0.40E+00 9.9 75.24745940 -648.0938675018 3.23E-03</div><div> 176 P_Mix/Diag. 0.40E+00 9.4 75.24745991 -648.0970985700 -3.23E-03</div><div> 177 P_Mix/Diag. 0.40E+00 9.8 75.24745944 -648.0938675018 3.23E-03</div><div> 178 P_Mix/Diag. 0.40E+00 9.9 75.24745978 -648.0970985700 -3.23E-03</div><div> 179 P_Mix/Diag. 0.40E+00 9.7 75.24745936 -648.0938675018 3.23E-03</div><div> 180 P_Mix/Diag. 0.40E+00 9.6 75.24745977 -648.0970985700 -3.23E-03</div><div> 181 P_Mix/Diag. 0.40E+00 9.9 75.24745940 -648.0938675018 3.23E-03</div><div> 182 P_Mix/Diag. 0.40E+00 9.7 75.24745966 -648.0970985700 -3.23E-03</div><div> 183 P_Mix/Diag. 0.40E+00 9.3 75.24745933 -648.0938675018 3.23E-03</div><div> 184 P_Mix/Diag. 0.40E+00 9.5 75.24745966 -648.0970985700 -3.23E-03</div><div> 185 P_Mix/Diag. 0.40E+00 9.5 75.24745938 -648.0938675018 3.23E-03</div><div> 186 P_Mix/Diag. 0.40E+00 9.7 75.24745955 -648.0970985700 -3.23E-03</div><div> 187 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0938675018 3.23E-03</div><div> 188 P_Mix/Diag. 0.40E+00 9.6 75.24745957 -648.0970985700 -3.23E-03</div><div> 189 P_Mix/Diag. 0.40E+00 9.2 75.24745935 -648.0938675018 3.23E-03</div><div> 190 P_Mix/Diag. 0.40E+00 9.7 75.24745947 -648.0970985700 -3.23E-03</div><div> 191 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018 3.23E-03</div><div> 192 P_Mix/Diag. 0.40E+00 9.7 75.24745949 -648.0970985700 -3.23E-03</div><div> 193 P_Mix/Diag. 0.40E+00 9.9 75.24745934 -648.0938675018 3.23E-03</div><div> 194 P_Mix/Diag. 0.40E+00 9.3 75.24745940 -648.0970985700 -3.23E-03</div><div> 195 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0938675018 3.23E-03</div><div> 196 P_Mix/Diag. 0.40E+00 9.6 75.24745943 -648.0970985700 -3.23E-03</div><div> 197 P_Mix/Diag. 0.40E+00 9.8 75.24745932 -648.0938675018 3.23E-03</div><div> 198 P_Mix/Diag. 0.40E+00 9.8 75.24745935 -648.0970985700 -3.23E-03</div><div> 199 P_Mix/Diag. 0.40E+00 9.6 75.24745926 -648.0938675018 3.23E-03</div><div> 200 P_Mix/Diag. 0.40E+00 9.8 75.24745938 -648.0970985700 -3.23E-03</div><div> 201 P_Mix/Diag. 0.40E+00 9.1 75.24745931 -648.0938675018 3.23E-03</div><div> 202 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700 -3.23E-03</div><div> 203 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0938675018 3.23E-03</div><div> 204 P_Mix/Diag. 0.40E+00 9.6 75.24745935 -648.0970985700 -3.23E-03</div><div> 205 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0938675018 3.23E-03</div><div> 206 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700 -3.23E-03</div><div> 207 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018 3.23E-03</div><div> 208 P_Mix/Diag. 0.40E+00 9.9 75.24745932 -648.0970985700 -3.23E-03</div><div> 209 P_Mix/Diag. 0.40E+00 9.1 75.24745929 -648.0938675018 3.23E-03</div><div> 210 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700 -3.23E-03</div><div> 211 P_Mix/Diag. 0.40E+00 9.7 75.24745928 -648.0938675018 3.23E-03</div><div> 212 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700 -3.23E-03</div><div> 213 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 214 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 215 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 216 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 217 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 218 P_Mix/Diag. 0.40E+00 9.4 75.24745930 -648.0970985700 -3.23E-03</div><div> 219 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 220 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0970985700 -3.23E-03</div><div> 221 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 222 P_Mix/Diag. 0.40E+00 9.8 75.24745931 -648.0970985700 -3.23E-03</div><div> 223 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 224 P_Mix/Diag. 0.40E+00 9.5 75.24745926 -648.0970985700 -3.23E-03</div><div> 225 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018 3.23E-03</div><div> 226 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700 -3.23E-03</div><div> 227 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 228 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700 -3.23E-03</div><div> 229 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018 3.23E-03</div><div> 230 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700 -3.23E-03</div><div> 231 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 232 P_Mix/Diag. 0.40E+00 9.6 75.24745926 -648.0970985700 -3.23E-03</div><div> 233 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 234 P_Mix/Diag. 0.40E+00 9.1 75.24745932 -648.0970985700 -3.23E-03</div><div> 235 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 236 P_Mix/Diag. 0.40E+00 9.9 75.24745926 -648.0970985700 -3.23E-03</div><div> 237 P_Mix/Diag. 0.40E+00 9.7 75.24745928 -648.0938675018 3.23E-03</div><div> 238 P_Mix/Diag. 0.40E+00 9.5 75.24745932 -648.0970985700 -3.23E-03</div><div> 239 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 240 P_Mix/Diag. 0.40E+00 9.5 75.24745926 -648.0970985700 -3.23E-03</div><div> 241 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018 3.23E-03</div><div> 242 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700 -3.23E-03</div><div> 243 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 244 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700 -3.23E-03</div><div> 245 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018 3.23E-03</div><div> 246 P_Mix/Diag. 0.40E+00 9.2 75.24745932 -648.0970985700 -3.23E-03</div><div> 247 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 248 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700 -3.23E-03</div><div> 249 P_Mix/Diag. 0.40E+00 9.3 75.24745928 -648.0938675018 3.23E-03</div><div> 250 P_Mix/Diag. 0.40E+00 9.5 75.24745932 -648.0970985700 -3.23E-03</div><div> 251 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 252 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700 -3.23E-03</div><div> 253 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018 3.23E-03</div><div> 254 P_Mix/Diag. 0.40E+00 9.7 75.24745931 -648.0970985700 -3.23E-03</div><div> 255 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 256 P_Mix/Diag. 0.40E+00 9.8 75.24745926 -648.0970985700 -3.23E-03</div><div> 257 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 258 P_Mix/Diag. 0.40E+00 9.5 75.24745931 -648.0970985700 -3.23E-03</div><div> 259 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 260 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700 -3.23E-03</div><div> 261 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 262 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0970985700 -3.23E-03</div><div> 263 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 264 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0970985700 -3.23E-03</div><div> 265 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 266 P_Mix/Diag. 0.40E+00 9.7 75.24745931 -648.0970985700 -3.23E-03</div><div> 267 P_Mix/Diag. 0.40E+00 10.0 75.24745929 -648.0938675018 3.23E-03</div><div> 268 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700 -3.23E-03</div><div> 269 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018 3.23E-03</div><div> 270 P_Mix/Diag. 0.40E+00 9.1 75.24745930 -648.0970985700 -3.23E-03</div><div> 271 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 272 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700 -3.23E-03</div><div> 273 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018 3.23E-03</div><div> 274 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700 -3.23E-03</div><div> 275 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 276 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700 -3.23E-03</div><div> 277 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018 3.23E-03</div><div> 278 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700 -3.23E-03</div><div> 279 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 280 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700 -3.23E-03</div><div> 281 P_Mix/Diag. 0.40E+00 10.0 75.24745928 -648.0938675018 3.23E-03</div><div> 282 P_Mix/Diag. 0.40E+00 9.8 75.24745930 -648.0970985700 -3.23E-03</div><div> 283 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 284 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 285 P_Mix/Diag. 0.40E+00 9.8 75.24745928 -648.0938675018 3.23E-03</div><div> 286 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700 -3.23E-03</div><div> 287 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 288 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 289 P_Mix/Diag. 0.40E+00 9.8 75.24745928 -648.0938675018 3.23E-03</div><div> 290 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 291 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 292 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0970985700 -3.23E-03</div><div> 293 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 294 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 295 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 296 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 297 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 298 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 299 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 300 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 301 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 302 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 303 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 304 P_Mix/Diag. 0.40E+00 10.0 75.24745928 -648.0970985700 -3.23E-03</div><div> 305 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 306 P_Mix/Diag. 0.40E+00 10.0 75.24745929 -648.0970985700 -3.23E-03</div><div> 307 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 308 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 309 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 310 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700 -3.23E-03</div><div> 311 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 312 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 313 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 314 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 315 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 316 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 317 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 318 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 319 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 320 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700 -3.23E-03</div><div> 321 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 322 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 323 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 324 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 325 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 326 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 327 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 328 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 329 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 330 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 331 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018 3.23E-03</div><div> 332 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 333 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 334 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 335 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 336 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 337 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018 3.23E-03</div><div> 338 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 339 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 340 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 341 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 342 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 343 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 344 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 345 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 346 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 347 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 348 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 349 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 350 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 351 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 352 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 353 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 354 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 355 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 356 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 357 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 358 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 359 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 360 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 361 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 362 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 363 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 364 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 365 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 366 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 367 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 368 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 369 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 370 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 371 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 372 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0970985700 -3.23E-03</div><div> 373 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 374 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 375 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 376 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 377 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018 3.23E-03</div><div> 378 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 379 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 380 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0970985700 -3.23E-03</div><div> 381 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 382 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 383 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 384 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 385 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 386 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 387 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 388 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 389 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 390 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 391 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 392 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 393 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 394 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 395 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 396 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 397 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 398 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 399 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 400 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 401 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018 3.23E-03</div><div> 402 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 403 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 404 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 405 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 406 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 407 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 408 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 409 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 410 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 411 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 412 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 413 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018 3.23E-03</div><div> 414 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 415 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 416 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 417 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 418 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 419 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 420 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 421 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 422 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 423 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 424 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 425 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 426 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 427 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 428 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 429 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 430 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 431 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 432 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 433 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 434 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 435 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 436 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 437 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 438 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 439 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 440 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 441 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 442 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 443 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 444 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700 -3.23E-03</div><div> 445 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 446 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 447 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 448 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700 -3.23E-03</div><div> 449 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 450 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 451 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 452 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 453 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 454 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 455 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 456 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 457 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 458 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 459 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 460 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 461 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 462 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 463 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 464 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 465 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018 3.23E-03</div><div> 466 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 467 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 468 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 469 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 470 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 471 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 472 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 473 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 474 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 475 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 476 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 477 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 478 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 479 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 480 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div> 481 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018 3.23E-03</div><div> 482 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 483 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 484 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 485 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 486 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 487 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018 3.23E-03</div><div> 488 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700 -3.23E-03</div><div> 489 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018 3.23E-03</div><div> 490 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700 -3.23E-03</div><div> 491 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 492 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 493 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018 3.23E-03</div><div> 494 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700 -3.23E-03</div><div> 495 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018 3.23E-03</div><div> 496 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0970985700 -3.23E-03</div><div> 497 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018 3.23E-03</div><div> 498 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700 -3.23E-03</div><div> 499 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018 3.23E-03</div><div> 500 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700 -3.23E-03</div><div><br></div><div> Leaving inner SCF loop after reaching 500 steps.</div><div><br></div><div><br></div><div> Electronic density on regular grids: -263.9997442688 0.0002557312</div><div> Core density on regular grids: 263.9999900827 -0.0000099173</div><div> Total charge density on r-space grids: 0.0002458140</div><div> Total charge density g-space grids: 0.0002458140</div><div><br></div><div> Overlap energy of the core charge distribution: 0.00013320977055</div><div> Self energy of the core charge distribution: -1881.42178577856339</div><div> Core Hamiltonian energy: 625.11446178643541</div><div> Hartree energy: 748.77558502120633</div><div> Exchange-correlation energy: -140.56549280887981</div><div><br></div><div> Total energy: -648.09709857003077</div><div><br></div><div> *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***</div><div><br></div><div><br></div><div> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: 801.728095633468229</div><div><br></div><div> -------- Informations at step = 0 ------------</div><div> Optimization Method = SD</div><div> Total Energy = 801.7280956335</div><div> Used time = 4868.139</div><div> ---------------------------------------------------</div><div><br></div><div> --------------------------</div><div> OPTIMIZATION STEP: 1</div><div> --------------------------</div><div><br></div><div> Number of electrons: 264</div><div> Number of occupied orbitals: 132</div><div> Number of molecular orbitals: 132</div><div><br></div><div> Number of orbital functions: 596</div><div> Number of independent orbital functions: 596</div><div><br></div><div> Extrapolation method: ASPC</div><div><br></div><div><br></div></div></blockquote></div>
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