vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 09 01 
  19:48:02 
 
 
  OPT_PMDAODA
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        0.77000000      0.75000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           40.00000000       0.00000000       0.00000000 
            0.00000000      40.00000000       0.00000000 
            0.00000000       0.00000000      40.00000000 
    
      64000.00000000 
    
            0.02500000       0.00000000       0.00000000 
            0.00000000       0.02500000       0.00000000 
            0.00000000       0.00000000       0.02500000 
    
   
   
           0.47917421       0.13686961       0.00589319 
           0.50977774       0.16018068       0.00961014 
           0.53573707       0.14267626       0.02542847 
           0.52412306       0.10687523       0.03367906 
           0.56667167       0.15717169       0.03195632 
           0.57035727       0.19060478       0.02223562 
           0.54421039       0.20875522       0.00731101 
           0.51338644       0.19378840       0.99952664 
           0.55585817       0.24519112       0.00118975 
           0.60115423       0.21340327       0.02632477 
           0.61338250       0.27842880       0.01365074 
           0.59935016       0.31001538       0.00744966 
           0.61897871       0.33874580       0.01042023 
           0.65301604       0.33585455       0.01799350 
           0.66740616       0.30419709       0.02270586 
           0.64751811       0.27558471       0.02099048 
           0.69630358       0.36863515       0.99085020 
           0.68929187       0.39145230       0.96535240 
           0.71024885       0.39327049       0.93735258 
           0.73827885       0.37261879       0.93520434 
           0.74523236       0.34989794       0.96065002 
           0.72427873       0.34788153       0.98847897 
           0.48847810       0.10366093       0.02178201 
           0.59140908       0.24766418       0.01387644 
           0.67407318       0.36654990       0.02086319 
           0.44948861       0.14449150       0.99106927 
           0.54262784       0.08266262       0.04885215 
           0.53755580       0.27039113       0.98726030 
           0.63143873       0.20437511       0.03913637 
           0.58681511       0.14329975       0.04379612 
           0.49360545       0.20730748       0.98646825 
           0.57310839       0.31210045       0.00021134 
           0.60778204       0.36344208       0.00704941 
           0.69416582       0.30194080       0.02737836 
           0.65857000       0.25089351       0.02538558 
           0.66738299       0.40758158       0.96707129 
           0.70483817       0.41096930       0.91746014 
           0.76719452       0.33400872       0.95898781 
           0.72953575       0.32986673       0.00812693 
           0.47267909       0.08222370       0.02456762 
           0.75457376       0.37397991       0.91344835 
   
  
  
           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 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   OPT_PMDAODA
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
       93
       -1
       -1
       140.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           0.00000003
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
      196
      196
      196
      392
      392
      392
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.77000000      0.75000000      0.73000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000     14.00100000     16.00000000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
       936.58536585
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        41 
         4 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    N    2
    N    2
    O    3
    O    3
    O    3
    O    3
    O    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      22C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       2N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       5O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
      12H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          40.00000000       0.00000000       0.00000000 
           0.00000000      40.00000000       0.00000000 
           0.00000000       0.00000000      40.00000000 
   
     64000.00000000 
   
           0.02500000       0.00000000       0.00000000 
           0.00000000       0.02500000       0.00000000 
           0.00000000       0.00000000       0.02500000 
   
  
  
          0.47917421       0.13686961       0.00589319 
          0.50977774       0.16018068       0.00961014 
          0.53573707       0.14267626       0.02542847 
          0.52412306       0.10687523       0.03367906 
          0.56667167       0.15717169       0.03195632 
          0.57035727       0.19060478       0.02223562 
          0.54421039       0.20875522       0.00731101 
          0.51338644       0.19378840       0.99952664 
          0.55585817       0.24519112       0.00118975 
          0.60115423       0.21340327       0.02632477 
          0.61338250       0.27842880       0.01365074 
          0.59935016       0.31001538       0.00744966 
          0.61897871       0.33874580       0.01042023 
          0.65301604       0.33585455       0.01799350 
          0.66740616       0.30419709       0.02270586 
          0.64751811       0.27558471       0.02099048 
          0.69630358       0.36863515       0.99085020 
          0.68929187       0.39145230       0.96535240 
          0.71024885       0.39327049       0.93735258 
          0.73827885       0.37261879       0.93520434 
          0.74523236       0.34989794       0.96065002 
          0.72427873       0.34788153       0.98847897 
          0.48847810       0.10366093       0.02178201 
          0.59140908       0.24766418       0.01387644 
          0.67407318       0.36654990       0.02086319 
          0.44948861       0.14449150       0.99106927 
          0.54262784       0.08266262       0.04885215 
          0.53755580       0.27039113       0.98726030 
          0.63143873       0.20437511       0.03913637 
          0.58681511       0.14329975       0.04379612 
          0.49360545       0.20730748       0.98646825 
          0.57310839       0.31210045       0.00021134 
          0.60778204       0.36344208       0.00704941 
          0.69416582       0.30194080       0.02737836 
          0.65857000       0.25089351       0.02538558 
          0.66738299       0.40758158       0.96707129 
          0.70483817       0.41096930       0.91746014 
          0.76719452       0.33400872       0.95898781 
          0.72953575       0.32986673       0.00812693 
          0.47267909       0.08222370       0.02456762 
          0.75457376       0.37397991       0.91344835 
  
 
 
  
   
   
   
          1.39985720 
      21349.63634479 
     -25807.68952901 
        487.47661206 
       4555.70619727 
      -4579.71497998 
         -0.00821018 
       -604.47014345 
       6076.80850216 
       1479.14465085 
       1479.15286103 
       1479.14738758 
   
  
  
   
   
   
        724.56495981 
        724.85574018 
        724.66188660 
   
  
  
   
   
   
         10.58027053 
         10.57643768 
         10.57899291 
   
  
  
   
   
   
       -275.75846903 
       -275.77006485 
       -275.76233431 
   
  
  
   
   
   
       -309.90679158 
       -309.91838763 
       -309.91065693 
   
  
  
   
   
   
       -292.78511306 
       -292.79853665 
       -292.78958759 
   
  
  
   
   
   
       -289.31284515 
       -289.33204611 
       -289.31924547 
   
  
  
   
   
   
       -288.46664733 
       -288.49352217 
       -288.47560561 
   
  
  
   
   
   
       -288.37847224 
       -288.40564992 
       -288.38753147 
   
  
  
   
   
   
       -288.36090770 
       -288.38805172 
       -288.36995571 
   
  
  
   
   
   
       -288.35783982 
       -288.38458365 
       -288.36675443 
   
  
  
   
   
   
       -288.36060245 
       -288.38736690 
       -288.36952393 
   
  
  
   
   
   
       -288.36778959 
       -288.39435076 
       -288.37664331 
   
  
  
   
   
   
       -288.38062479 
       -288.40712181 
       -288.38945713 
   
  
  
   
   
   
       -288.38955952 
       -288.41605477 
       -288.39839127 
   
  
  
   
   
   
       -288.39643487 
       -288.42292469 
       -288.40526481 
   
  
  
   
   
   
       -288.40464096 
       -288.43111027 
       -288.41346407 
   
  
  
   
   
   
       -288.40828525 
       -288.43474272 
       -288.41710441 
   
  
  
   
   
   
       -288.41181813 
       -288.43826351 
       -288.42063325 
   
  
  
   
   
   
       -288.41330073 
       -288.43974798 
       -288.42211648 
   
  
  
   
   
   
       -288.41440248 
       -288.44085580 
       -288.42322025 
   
  
  
   
   
   
       -288.41481210 
       -288.44126585 
       -288.42363002 
   
  
  
   
   
   
       -288.41506574 
       -288.44151790 
       -288.42388313 
   
  
  
   
   
   
       -288.41517288 
       -288.44162465 
       -288.42399013 
   
  
  
   
   
   
       -288.41524604 
       -288.44169832 
       -288.42406347 
   
  
  
   
   
   
       -288.41528588 
       -288.44173847 
       -288.42410341 
   
  
  
   
   
   
       -288.41530202 
       -288.44175457 
       -288.42411954 
   
  
  
   
   
   
       -288.41531440 
       -288.44176682 
       -288.42413187 
   
  
  
   
   
   
          1.39985720 
      21349.63634479 
     -26298.27244358 
        509.15198206 
      11832.47481808 
     -11859.32943901 
          0.02645234 
      -1900.31139293 
       6076.80850216 
       -288.41531889 
       -288.44177123 
       -288.42413634 
   
  
  
   
    
           40.00000000       0.00000000       0.00000000 
            0.00000000      40.00000000       0.00000000 
            0.00000000       0.00000000      40.00000000 
    
      64000.00000000 
    
            0.02500000       0.00000000       0.00000000 
            0.00000000       0.02500000       0.00000000 
            0.00000000       0.00000000       0.02500000 
    
   
   
           0.47917421       0.13686961       0.00589319 
           0.50977774       0.16018068       0.00961014 
           0.53573707       0.14267626       0.02542847 
           0.52412306       0.10687523       0.03367906 
           0.56667167       0.15717169       0.03195632 
           0.57035727       0.19060478       0.02223562 
           0.54421039       0.20875522       0.00731101 
           0.51338644       0.19378840       0.99952664 
           0.55585817       0.24519112       0.00118975 
           0.60115423       0.21340327       0.02632477 
           0.61338250       0.27842880       0.01365074 
           0.59935016       0.31001538       0.00744966 
           0.61897871       0.33874580       0.01042023 
           0.65301604       0.33585455       0.01799350 
           0.66740616       0.30419709       0.02270586 
           0.64751811       0.27558471       0.02099048 
           0.69630358       0.36863515       0.99085020 
           0.68929187       0.39145230       0.96535240 
           0.71024885       0.39327049       0.93735258 
           0.73827885       0.37261879       0.93520434 
           0.74523236       0.34989794       0.96065002 
           0.72427873       0.34788153       0.98847897 
           0.48847810       0.10366093       0.02178201 
           0.59140908       0.24766418       0.01387644 
           0.67407318       0.36654990       0.02086319 
           0.44948861       0.14449150       0.99106927 
           0.54262784       0.08266262       0.04885215 
           0.53755580       0.27039113       0.98726030 
           0.63143873       0.20437511       0.03913637 
           0.58681511       0.14329975       0.04379612 
           0.49360545       0.20730748       0.98646825 
           0.57310839       0.31210045       0.00021134 
           0.60778204       0.36344208       0.00704941 
           0.69416582       0.30194080       0.02737836 
           0.65857000       0.25089351       0.02538558 
           0.66738299       0.40758158       0.96707129 
           0.70483817       0.41096930       0.91746014 
           0.76719452       0.33400872       0.95898781 
           0.72953575       0.32986673       0.00812693 
           0.47267909       0.08222370       0.02456762 
           0.75457376       0.37397991       0.91344835 
   
  
  
         -4.37852783       0.03100610      -1.78126643 
         -1.16211797      -0.76854201      -0.25808761 
         -0.87501767      -1.52232928       0.25670225 
          1.57389605      -3.96941514       1.98700429 
          0.29562630       0.23981596      -0.06639546 
          1.08130539       1.01509239       0.24747823 
          0.45912936       1.27306173      -0.38026271 
          0.13652444      -0.17478642       0.19246023 
         -1.67862337       3.64118599      -1.68301004 
          4.06313898      -0.32523346       1.60851815 
         -1.12397534      -1.32068206       0.08207720 
         -0.30179393      -0.12040851       0.07423166 
          0.32893883       0.10012092       0.10971367 
          1.14516854       1.24639662       0.11309671 
         -0.25547827       0.31466561      -0.04567307 
          0.16642210      -0.40793630       0.01986812 
         -0.70290671      -0.16291163       1.11463049 
         -0.24397537       0.04276847       0.21525066 
          0.10806870      -0.16752063       0.35019250 
         -0.05476494       0.04947015      -0.16497821 
         -0.15276579       0.17733904       0.06402372 
         -0.08457941       0.01587383       0.17267123 
          1.72470145       2.40096951      -0.26166171 
         -0.81881747      -1.25402052      -0.18691658 
         -0.30088590      -1.78804610      -2.16660605 
          6.23987523      -1.83526516       3.21039622 
         -4.09098901       4.97308028      -3.20124473 
          3.87306425      -5.24829809       2.94233447 
         -6.26293742       1.89976488      -2.66182552 
          0.11012680      -0.05482702       0.06237774 
         -0.02044220      -0.00346875       0.09488591 
          0.07056319      -0.02554073       0.12160977 
          0.06771782      -0.07621488      -0.07939053 
         -0.16446111      -0.07149386       0.12512668 
         -0.12426371       0.22672406      -0.00287132 
         -0.04246144      -0.00038006       0.07587610 
         -0.08457347       0.10842043      -0.08693525 
          0.11518970      -0.14516414       0.02485753 
          0.12332746       0.06169156       0.09201300 
          1.17308199       1.59257207      -0.24893083 
          0.06849176       0.03246515      -0.08134047 
  
  
         -1.17416536       0.04369169      -0.34083084 
          0.04369169      -1.11222957       0.28571708 
         -0.34083084       0.28571708      -0.49134334 
  
  
      -288.41531889 
      -288.44177123 
      -288.42413634 
  
  
 
 
  
   
   
   
          1.39985720 
      22345.27593447 
     -26943.76579818 
        517.41483355 
      11832.46908401 
     -11859.32370015 
          0.01208250 
      -2163.40335477 
       6076.80850216 
       -193.11255922 
       -193.12464172 
       -193.11658672 
   
  
  
   
   
   
       -218.83141797 
       -218.84301526 
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       -213.99230190 
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      -291.56799686 
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      -292.33459561 
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      -292.34103974 
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      -292.37843299 
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          1.39985720 
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      -292.39188699 
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      -292.41112507 
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