vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 03 12 
  21:50:16 
 
 
  No title
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.45000000      0.75000000      0.32000000      1.11000000      0.73000000      0.77000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
            8.99652000       0.00000000       0.00000000 
            0.00000000       8.99652000       0.00000000 
            0.00000000       0.00000000      27.72300000 
    
       2243.82676702 
    
            0.11115409       0.00000000       0.00000000 
            0.00000000       0.11115409       0.00000000 
            0.00000000       0.00000000       0.03607113 
    
   
   
           0.08835284       0.07519167       0.28708454 
           0.25741706       0.24499937       0.51839309 
           0.08767859       0.07540083       0.44077587 
           0.25501951       0.24185834       0.36357338 
           0.09110259       0.07625476       0.60268960 
           0.25501951       0.24185834       0.21059571 
           0.08835284       0.40852501       0.28708454 
           0.25654969       0.57229526       0.51883123 
           0.08916992       0.40833278       0.44154574 
           0.25501951       0.57519167       0.36357338 
           0.09173565       0.40976798       0.59831492 
           0.25501951       0.57519167       0.21059571 
           0.08835284       0.74185834       0.28708454 
           0.25247580       0.90703529       0.51711534 
           0.08818612       0.74203871       0.44090299 
           0.25501951       0.90852501       0.36357338 
           0.08536446       0.74539614       0.60107459 
           0.25501951       0.90852501       0.21059571 
           0.42168618       0.07519167       0.28708454 
           0.58583692       0.24329404       0.51702634 
           0.42107225       0.07588995       0.44176997 
           0.58835284       0.24185834       0.36357338 
           0.42261271       0.07031348       0.59324208 
           0.58835284       0.24185834       0.21059571 
           0.42168618       0.40852501       0.28708454 
           0.58324993       0.57200075       0.51799389 
           0.42049787       0.40903708       0.43946138 
           0.58835284       0.57519167       0.36357338 
           0.44334783       0.35951382       0.63359909 
           0.58835284       0.57519167       0.21059571 
           0.42168618       0.74185834       0.28708454 
           0.59032795       0.90571804       0.51710697 
           0.42154467       0.73995768       0.44101606 
           0.58835284       0.90852501       0.36357338 
           0.41979843       0.73295805       0.60020281 
           0.58835284       0.90852501       0.21059571 
           0.75501951       0.07519167       0.28708454 
           0.92298161       0.23975292       0.51755810 
           0.75662296       0.07379455       0.44079449 
           0.92168618       0.24185834       0.36357338 
           0.75893879       0.07410044       0.59970000 
           0.92168618       0.24185834       0.21059571 
           0.75501951       0.40852501       0.28708454 
           0.92057935       0.57863045       0.51745349 
           0.75365248       0.40846431       0.44170183 
           0.92168618       0.57519167       0.36357338 
           0.74671333       0.41066650       0.59446790 
           0.92168618       0.57519167       0.21059571 
           0.75501951       0.74185834       0.28708454 
           0.92277754       0.90860226       0.51694793 
           0.75456622       0.74202456       0.44066565 
           0.92168618       0.90852501       0.36357338 
           0.75541036       0.74120974       0.60136034 
           0.92168618       0.90852501       0.21059571 
           0.08835284       0.07519167       0.21059571 
           0.25784157       0.24465903       0.59424674 
           0.08835284       0.07519167       0.36357338 
           0.25462393       0.24184252       0.44012040 
           0.08938888       0.07552600       0.51825933 
           0.25501951       0.24185834       0.28708454 
           0.08835284       0.40852501       0.21059571 
           0.24857572       0.57924567       0.59376117 
           0.08835284       0.40852501       0.36357338 
           0.25437089       0.57513670       0.44022117 
           0.08763749       0.40877424       0.51855990 
           0.25501951       0.57519167       0.28708454 
           0.08835284       0.74185834       0.21059571 
           0.25489902       0.90939094       0.59259498 
           0.08835284       0.74185834       0.36357338 
           0.25473308       0.90819795       0.43993033 
           0.08796098       0.74142656       0.51792288 
           0.25501951       0.90852501       0.28708454 
           0.42168618       0.07519167       0.21059571 
           0.59090387       0.23588095       0.58987401 
           0.42168618       0.07519167       0.36357338 
           0.58818410       0.24146146       0.43964814 
           0.42153999       0.07312784       0.51748328 
           0.58835284       0.24185834       0.28708454 
           0.42168618       0.40852501       0.21059571 
           0.58679029       0.57502888       0.59218503 
           0.42168618       0.40852501       0.36357338 
           0.58794700       0.57505572       0.43990470 
           0.42093686       0.40801943       0.51521773 
           0.58835284       0.57519167       0.28708454 
           0.42168618       0.74185834       0.21059571 
           0.58935356       0.90627502       0.59301073 
           0.42168618       0.74185834       0.36357338 
           0.58827690       0.90811387       0.43980895 
           0.42063463       0.74131570       0.51830586 
           0.58835284       0.90852501       0.28708454 
           0.75501951       0.07519167       0.21059571 
           0.92174177       0.23993353       0.59339742 
           0.75501951       0.07519167       0.36357338 
           0.92166594       0.24170739       0.43997148 
           0.75520759       0.07451984       0.51751895 
           0.92168618       0.24185834       0.28708454 
           0.75501951       0.40852501       0.21059571 
           0.91669516       0.57724606       0.59193322 
           0.75501951       0.40852501       0.36357338 
           0.92159761       0.57513765       0.43989653 
           0.75488583       0.40833999       0.51806833 
           0.92168618       0.57519167       0.28708454 
           0.75501951       0.74185834       0.21059571 
           0.92323333       0.90807191       0.59252245 
           0.75501951       0.74185834       0.36357338 
           0.92179353       0.90814962       0.43984283 
           0.75460014       0.74118238       0.51758760 
           0.92168618       0.90852501       0.28708454 
           0.10021075       0.08728201       0.67248612 
           0.06333578       0.41783758       0.66965349 
           0.08258374       0.74857819       0.67130805 
           0.44126265       0.13121927       0.66443720 
           0.37217476       0.42044659       0.69653484 
           0.42093225       0.74616682       0.67042786 
           0.76132567       0.06959039       0.67069097 
           0.67176711       0.38785155       0.66551138 
           0.75020011       0.73137641       0.67115966 
           0.11304184       0.18559613       0.69060882 
           0.11377689       0.99558356       0.69372098 
           0.96910600       0.37018547       0.68196648 
           0.06296320       0.52374555       0.68044230 
           0.18303968       0.74658800       0.68870177 
           0.00040968       0.79051702       0.69106295 
           0.35175626       0.11554755       0.68638014 
           0.54014153       0.11464668       0.68075609 
           0.26214579       0.40748871       0.69225551 
           0.32112523       0.55183105       0.83836414 
           0.41895177       0.84320070       0.68932695 
           0.41064579       0.65893569       0.69031231 
           0.73750930       0.96757390       0.68372439 
           0.86585405       0.09526118       0.68327006 
           0.70532190       0.29042410       0.68175193 
           0.67091797       0.47235236       0.68702182 
           0.65421009       0.73890980       0.68513352 
           0.81591629       0.66916743       0.69231058 
           0.17068503       0.26244476       0.81636961 
           0.10542286       0.42637909       0.76580282 
           0.00891046       0.50232520       0.81606055 
           0.17946496       0.46837822       0.91881838 
           0.12733008       0.63252822       0.90988824 
           0.24587646       0.59515966       0.94862898 
           0.58188122       0.51479950       0.82346658 
           0.56489427       0.61292820       0.77060555 
           0.66458542       0.45149670       0.77851424 
           0.47380261       0.24255278       0.83541616 
           0.53685863       0.17952195       0.78567599 
           0.35495805       0.17724440       0.79473527 
           0.41730956       0.41582101       0.77257585 
           0.29258446       0.49924836       0.80076205 
           0.34207273       0.57315118       0.88709127 
           0.15995129       0.44086909       0.79957565 
           0.21782236       0.56710953       0.91670495 
           0.57149943       0.50824913       0.78717761 
           0.44790455       0.23737485       0.79921730 
   
  
  
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         149 
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         151 
         152 
         153 
         154 
  
 
 
  
          2        2        1 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.50000000       0.50000000       0.00000000 
  
  
          0.25000000 
          0.25000000 
          0.25000000 
          0.25000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      615
       -1
       -1
      1025.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -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      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      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      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  
           0.00000000
           0.00000000
           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
   
  
  
       48
       48
      140
       96
       96
      280
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.45000000      0.75000000      0.32000000      1.11000000      0.73000000      0.77000000
      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  
        47.88000000     14.00100000      1.00000000     28.08500000     16.00000000     12.01100000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      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
         8.74218221
         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  
  
 
 
       154 
         6 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    N    2
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    H    3
    Si   4
    O    5
    O    5
    C    6
    C    6
    C    6
    C    6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      54Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
      63N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      30H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
   
  
 
 
  
   
           8.99652000       0.00000000       0.00000000 
           0.00000000       8.99652000       0.00000000 
           0.00000000       0.00000000      27.72300000 
   
      2243.82676702 
   
           0.11115409       0.00000000       0.00000000 
           0.00000000       0.11115409       0.00000000 
           0.00000000       0.00000000       0.03607113 
   
  
  
          0.08835284       0.07519167       0.28708454 
          0.25741706       0.24499937       0.51839309 
          0.08767859       0.07540083       0.44077587 
          0.25501951       0.24185834       0.36357338 
          0.09110259       0.07625476       0.60268960 
          0.25501951       0.24185834       0.21059571 
          0.08835284       0.40852501       0.28708454 
          0.25654969       0.57229526       0.51883123 
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          0.57149943       0.50824913       0.78717761 
          0.44790455       0.23737485       0.79921730 
  
  
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         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      60.47   60.49
      61.19   61.21
   
       2759.81566181 
     471213.54744287 
    -567289.19520666 
       4798.44103982 
      82476.61415358 
     -81482.61018823 
         -0.01875200 
      -1960.30349830 
     104348.45207405 
      14864.74272694 
      14864.76147894 
      14864.74897761 
   
  
  
      60.25   60.27
      60.25   60.27
   
       1615.24861581 
       1615.22265857 
       1615.23996340