<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-03-09T13:51:19.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="1.44249999"
                        xFract="0.5000"
                        y3="1.44249999"
                        yFract="0.5000"
                        z3="1.44249999"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="AuPd">
                  <atomArray count="1 1" elementType="Au Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.38655</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/Au.Pd">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2/rA:2AuPd/rB:s1;/rC:;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">600</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">21.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Au 04Oct2007|PAW_PBE Pd 04Jan2005</array>
                  <array dictRef="cc:atomType" size="2">Au Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.97106 .42</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.00 10.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">10 10 10</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2016">3.5100 5.8644 5.8644 9.3585 9.3585 9.3585 12.5888 12.5888 14.5415 14.5415 14.5415 23.5240 23.5240 23.5240 32.8349 32.8349 32.8349 33.3905 35.8023 35.8023 40.4560 43.2309 45.1694 45.1694 46.9696 46.9696 46.9696 49.8265 49.8265 49.8265 52.9597 52.9597 52.9597 54.8587 54.8587 54.8587 3.7551 5.9795 6.0516 9.3529 9.3529 9.4520 12.3754 12.6687 14.1323 14.1323 14.3900 22.5120 24.2275 24.2275 32.8403 33.2046 33.2046 33.9655 35.7587 36.0622 40.4510 42.2477 43.4834 45.7440 46.5958 46.5958 48.0533 49.5842 49.5842 50.8784 52.8947 52.8947 52.9937 54.5151 54.6864 54.6864 4.4479 6.3169 6.5734 9.3570 9.3570 9.7252 11.7873 12.8871 13.2082 13.2082 13.9672 20.3418 26.0239 26.0239 32.8807 33.4890 34.2275 34.2275 35.6177 38.1697 38.6093 40.5352 44.2029 45.3057 45.3057 47.4111 48.3785 49.1225 49.1225 52.1785 52.7752 52.7817 53.2022 53.5672 54.2980 54.3016 5.4361 6.8475 7.3121 9.4166 9.4166 10.1515 10.9589 12.2147 12.2147 13.1830 13.3610 17.9926 28.4330 28.4330 32.3737 32.9829 35.1298 35.3927 35.5248 35.5248 40.2901 42.2223 43.4459 43.4459 45.2825 48.5175 48.7015 48.7015 50.0229 51.3120 51.3121 52.2266 52.5820 53.1611 53.1732 53.7705 6.3817 7.4855 8.0675 9.5515 9.5515 10.0891 10.6568 11.4265 11.4265 12.7137 13.4788 16.0140 31.0986 31.0986 31.5800 32.8056 33.1149 35.1642 35.8613 35.8613 40.3646 42.6921 42.6921 45.9918 46.5247 47.2083 47.2083 48.7839 49.3951 49.3951 50.7901 52.7387 52.8772 52.8777 53.3942 54.4391 6.7825 7.8778 8.4443 9.6102 9.6504 9.6504 10.9608 11.0959 11.0959 12.3563 13.6595 15.1146 31.5819 31.6735 33.1033 33.1033 33.1807 34.7237 34.7237 35.0623 40.3727 44.0954 44.0954 44.7191 44.7191 47.2860 47.7644 49.1510 49.1510 49.9584 50.7233 51.2510 52.8300 52.8301 53.3032 54.7713 3.9909 6.1209 6.2062 9.1600 9.3343 9.7271 12.3513 12.6046 13.4835 13.7359 14.5984 23.0647 23.2784 24.8105 33.0303 33.1783 33.5723 34.6562 35.8133 36.1983 40.4482 42.0643 43.4319 43.7013 46.1249 47.3977 48.1900 49.2704 49.3502 52.1219 52.8020 52.9501 53.7644 53.8126 54.2544 54.8360 4.6493 6.4474 6.7165 9.0223 9.3082 10.1064 11.9131 12.5424 12.7844 12.8744 14.4350 20.9014 24.8309 26.3828 32.9059 33.5982 34.2343 34.5923 35.7210 38.5327 39.2850 40.5468 43.4260 44.1011 44.8757 47.6390 48.3705 48.9667 49.0350 52.2242 52.6613 52.6908 52.9303 53.9314 53.9501 54.4923 5.5649 6.9373 7.4284 9.0104 9.3307 10.4066 11.2437 11.7991 11.9961 13.1211 13.9353 18.4408 26.8792 28.6042 32.6723 33.2596 33.3611 35.5516 35.8758 37.5669 40.3035 42.2844 42.5898 43.0285 45.3229 48.3771 48.4602 48.6465 49.3539 50.4946 51.7520 52.6515 52.7495 52.8906 53.2904 53.3202 6.4182 7.5182 7.9949 9.1462 9.4181 10.1939 10.6683 11.4330 11.8344 13.2715 13.4895 16.2793 28.7363 31.1534 31.6579 32.4301 33.1937 35.5058 36.0307 37.1587 40.3537 42.0219 42.5107 45.5824 46.2610 46.8710 48.1503 48.6774 49.2912 49.9464 51.3984 51.4744 52.7696 52.8750 52.9092 54.3329 6.7854 7.9604 8.0179 9.3069 9.4242 9.8966 10.5432 11.2592 12.2217 12.7640 13.8068 15.1716 29.7496 30.5726 32.4224 33.1656 33.3987 34.6811 36.0258 36.0561 40.3647 43.6694 43.8566 43.9211 44.6539 47.8208 48.1179 48.8939 49.6660 50.6123 50.6893 51.4295 52.8474 52.8998 53.1566 53.4013 5.1780 6.7174 7.2098 8.6710 9.2595 10.4174 11.8483 12.0626 12.1811 12.6731 14.7516 21.6205 23.0650 27.4549 32.6280 32.7394 34.0270 35.6196 36.2616 39.9630 40.4046 40.4453 41.8933 42.6344 44.9643 47.1539 48.4009 48.7496 48.8608 50.6567 52.6542 52.6653 52.7989 53.1143 54.5707 54.7636 5.8154 7.0113 7.9268 8.4822 9.4090 9.9811 11.6066 11.8468 12.0554 12.9374 14.6273 19.3695 24.3824 29.1693 31.4333 32.0972 32.9977 36.6064 36.9024 39.9544 40.3301 40.6855 41.7782 43.8476 45.2561 46.8128 48.2308 48.5994 48.6705 49.2567 52.5037 52.6836 52.8521 53.7238 53.7858 54.0727 6.3174 7.1924 8.4439 8.5001 9.3203 9.8836 11.3327 11.6925 12.7218 13.4530 14.1557 16.8936 26.0545 29.7627 31.3470 31.5319 32.2868 36.3399 37.1281 39.4401 40.3367 40.8453 42.4496 44.7596 46.0293 47.0131 47.9035 48.5137 48.9241 49.4278 51.8118 52.6400 52.7130 52.8708 53.2298 55.1983 6.5248 7.2081 8.6163 8.6584 8.9243 10.0965 11.4736 11.5849 13.3581 13.5851 14.1962 15.3002 27.1192 28.6370 31.3080 32.0750 33.2982 34.5025 38.0022 38.2865 40.3522 42.9104 42.9794 43.8168 44.5462 47.6337 48.4605 48.5134 49.7575 49.9648 51.6117 52.1101 52.7142 52.9107 52.9772 54.6645 5.9787 6.8852 8.1183 8.8071 9.1888 9.9542 11.6144 12.2052 12.8192 12.8325 14.9483 19.3233 23.0370 29.6467 30.2191 31.0500 31.8503 37.7104 38.3868 38.5279 40.3106 41.9440 42.2490 44.8737 45.0095 45.4504 47.5033 48.4769 48.5851 49.1964 52.6459 52.7006 52.8630 54.5987 55.2308 55.2399 6.0648 6.6522 7.9860 8.5391 9.5814 10.8239 11.7562 12.3011 13.3138 13.6447 14.8306 17.3017 23.8023 27.8106 30.3200 30.8579 31.7622 36.0506 38.7202 40.3269 40.5433 41.6487 42.9965 44.2425 45.2935 45.9209 47.7448 48.5838 48.5854 49.8663 52.6598 52.7082 52.8710 54.0506 54.2132 56.0315 6.1157 6.5190 8.0737 8.1797 9.8756 11.2275 11.8698 12.2069 14.3111 14.3934 14.6193 15.3459 24.5920 26.7583 30.0942 30.4505 33.3865 34.1551 39.7780 40.2478 40.3590 42.6112 42.6625 43.9766 44.4427 47.3003 48.0428 48.5869 49.1632 49.2921 52.6579 52.7145 52.7853 53.6110 53.7222 56.4493 5.8672 6.2378 7.7055 7.9836 10.8400 11.5509 12.4676 13.0325 13.0805 14.4329 15.1132 16.6354 22.7203 26.1416 29.4130 29.7265 32.4907 34.9107 39.9819 40.3280 41.4850 42.1052 43.7133 43.8127 44.7570 46.1078 48.1033 48.6032 48.6047 50.9065 52.7081 52.7112 52.9280 53.8442 54.1116 54.9449 5.8061 6.0759 7.6883 7.7135 11.3626 12.0535 12.4887 12.7400 14.7214 14.9511 14.9690 15.0475 22.6285 25.4047 29.1481 29.2355 33.3852 33.7897 40.3266 41.0377 41.2311 42.7686 42.7719 44.1060 44.2946 47.8487 48.0971 48.6077 49.5205 49.6917 52.7109 52.7120 53.1841 53.4854 54.5072 54.7300 5.6943 5.9239 7.5549 7.5549 12.0718 12.2728 12.7637 13.5584 14.5197 14.5197 15.1775 15.1775 21.8668 24.9161 28.7891 28.7891 33.3662 33.6344 40.3331 41.4320 41.4320 42.9075 42.9075 44.1268 44.2187 48.2013 48.2013 48.6125 51.1953 51.4945 51.5329 52.1791 52.7214 52.9426 53.1632 54.7679 4.2209 6.3088 6.3088 9.1332 9.1332 9.9930 12.4503 12.4503 12.7073 14.1931 14.1931 23.7036 23.7423 23.7423 33.3649 33.3892 33.3892 35.7952 35.7952 35.9752 40.4374 42.6615 42.6615 43.5402 44.0558 48.1257 48.1257 48.7171 51.5051 51.5169 52.1433 52.7906 53.0479 53.2263 54.3471 55.6061 4.8573 6.6071 6.8275 8.9373 9.0693 10.3182 11.8911 12.0263 12.7110 13.2885 14.2726 21.4375 24.9103 25.4431 32.9997 33.6505 34.3145 34.9826 35.7108 38.7044 39.8941 40.6184 42.1076 43.9898 44.5519 47.9569 48.3444 48.5693 49.9721 50.8532 52.1649 52.5366 52.7609 52.9798 53.6951 55.6664 5.7222 7.0662 7.5033 8.9534 8.9920 10.1779 11.4532 11.8008 12.3359 13.0521 13.9484 18.9234 26.5302 27.6409 32.6467 32.8642 34.1239 35.4003 35.7177 38.9204 40.0571 40.4394 42.5994 44.2862 45.2656 48.3498 48.4757 48.6291 49.3007 49.9318 51.2257 52.0845 52.5401 52.8364 53.1275 53.2502 6.5154 7.5974 7.8847 8.8753 9.3333 9.8663 10.9446 11.6096 12.2688 13.2799 13.6600 16.6499 28.0864 29.8737 31.1550 32.2900 34.1395 35.5028 36.2527 37.5197 40.2711 40.7321 44.0059 44.3082 46.5993 47.9056 48.1734 48.7033 49.5555 49.6222 50.9469 51.7395 51.9704 52.8148 52.8922 52.9433 6.8811 7.8592 7.9125 8.7492 9.6095 9.8786 10.7479 11.3223 12.5006 13.0769 14.1580 15.3165 29.0162 30.0586 31.5355 31.5390 35.2875 35.5626 35.7651 35.9339 40.3577 42.3988 42.9644 45.3825 45.5420 47.7427 48.3086 49.2237 49.2710 50.3685 50.5869 51.2605 53.0596 53.2569 53.5276 55.0937 5.4017 6.9131 7.2742 8.6241 8.9529 10.0667 11.8701 12.1713 12.6169 12.8436 14.3460 22.2585 23.1610 26.2023 32.7412 32.8789 34.9518 35.0373 36.2697 38.9957 39.9160 40.8927 41.6146 43.6202 45.1002 47.6874 48.3608 48.4749 49.5230 49.8663 50.9006 52.5083 52.7526 52.8744 53.5127 55.8535 6.0417 7.2029 7.9284 8.4428 9.0533 9.4739 11.9079 12.1286 12.5388 12.9237 14.2620 19.9182 24.4090 27.7181 31.4609 32.0755 34.2078 36.1983 36.5711 37.8555 40.3732 41.3048 42.3682 44.2793 46.0976 47.2054 48.3283 48.6212 48.8869 49.3214 50.8317 52.5413 52.6548 52.8488 53.3353 53.7355 6.5227 7.3253 8.2147 8.4174 9.1368 9.7347 11.5783 11.7302 12.9211 13.7031 13.9816 17.4606 25.9302 29.3526 29.6938 31.3566 33.8953 35.9558 36.9725 37.8319 40.3609 41.3624 42.9777 44.4104 47.3798 47.5967 48.1341 48.6271 49.0497 49.6678 51.1008 51.8903 52.5157 52.8365 52.9527 53.2044 6.7376 7.2525 8.2698 8.4454 9.0737 10.1703 11.5101 11.6267 12.9458 13.6065 14.9947 15.7366 26.9382 28.4848 30.5890 30.6392 34.3815 34.8275 37.5564 37.6217 40.3562 42.0708 42.4018 45.6093 45.7175 47.7525 48.4308 48.7578 50.0546 50.1307 50.9027 51.1662 52.7053 52.8487 53.1321 54.6290 6.2393 7.0644 8.0818 8.8040 8.8305 9.5616 11.8657 12.2578 12.8117 13.5198 14.4882 20.0250 22.9743 28.4137 29.6824 31.0895 33.3938 36.1581 37.6936 37.7802 40.3777 42.2106 43.7151 43.8934 45.1509 47.5072 47.9534 48.4408 48.6779 49.4271 52.0348 52.6112 52.8434 53.0009 53.6909 55.0773 6.3102 6.7939 7.9544 8.3619 9.5454 10.5145 11.8564 12.2447 13.0537 14.2997 14.6126 18.0976 23.7345 27.7524 29.2771 30.2955 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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-8.56853550</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-8.56719142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-8.56786346</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.3934250E-04</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">14.7335</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">2.88499999</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="1.4425"
                        xFract="0.5000"
                        y3="1.4425"
                        yFract="0.5000"
                        z3="1.4425"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="AuPd">
                  <atomArray count="1 1" elementType="Au Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.38655</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/Au.Pd">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2/rA:2AuPd/rB:s1;/rC:;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
