[CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T

[Lukas C]

somehow sending failes if something is attached. so here is at least the 
cell file directly:

#   Step   Time [fs]       Ax [Angstrom]       Ay [Angstrom]       Az 
[Angstrom]       Bx [Angstrom]       By [Angstrom]       Bz 
[Angstrom]       Cx [Angstrom]       Cy [Angstrom]       Cz [Angstrom]      
Volume [Angstrom^3]
       0       0.000       14.6984880000        0.0000000000        
0.0000000000        0.3089790000       14.7861450000        
0.0000000000        0.1985100000        0.5067420000       
15.2248250000          3308.8717336268
       1       0.500       14.7497158555        0.0537881155       
-0.0746164496        0.3641647584       14.7132968826        
0.0232584917        0.1237678600        0.5304966664       
15.3174452448          3323.7848176730
       2       1.000       14.8203073638        0.0909489367       
-0.1278713294        0.4030562136       14.6928503265        
0.0408367314        0.0708259428        0.5495397021       
15.4169421853          3356.2858676037
       3       1.500       14.8815117820        0.0998885160       
-0.1403322084        0.4134637396       14.7157181601        
0.0472078290        0.0589874203        0.5572786312       
15.4804000421          3389.1447391791
       4       2.000       14.9060983270        0.0799887119       
-0.1042040876        0.3942208231       14.7646399509        
0.0435861959        0.0958924887        0.5542243288       
15.4751254001          3405.0917706236
       5       2.500       14.8812900116        0.0403580450       
-0.0270083285        0.3541585911       14.8191072238        
0.0314274788        0.1739252767        0.5414117396       
15.3970929978          3395.0727563140
       6       3.000       14.8138745269       -0.0061503345        
0.0670720618        0.3062662026       14.8699609176        
0.0123059514        0.2686233223        0.5208331067       
15.2763705366          3364.7820027850
       7       3.500       14.7337595627       -0.0450625286        
0.1468154298        0.2657252633       14.9200057624       
-0.0071032058        0.3485556378        0.5003642963       
15.1596087586          3331.9931193541
       8       4.000       14.6773702385       -0.0638454147        
0.1887667953        0.2459403984       14.9709452176       
-0.0188316933        0.3903565790        0.4889183411       
15.0949860284          3316.1754306774
       9       4.500       14.6682754715       -0.0582819761        
0.1863771395        0.2516633294       15.0203060127       
-0.0174964551        0.3876777063        0.4920873408       
15.1088612241          3328.1004091840
      10       5.000       14.7075619173       -0.0305655318        
0.1424180549        0.2807217635       15.0550067870       
-0.0027367320        0.3433762601        0.5096603743       
15.1922818057          3363.3472150915
      11       5.500       14.7735852436        0.0133400318        
0.0704813688        0.3267183782       15.0495825368        
0.0187897572        0.2710381271        0.5336189236       
15.3103513690          3403.5567335316
      12       6.000       14.8367420057        0.0613415460       
-0.0063946166        0.3768712692       14.9871874829        
0.0398887289        0.1937403565        0.5553211906       
15.4154820085          3427.1352009275
      13       6.500       14.8755539262        0.0996359595       
-0.0661684631        0.4168405581       14.8769757073        
0.0531995258        0.1335493133        0.5668240425       
15.4661719421          3421.7398071290
      14       7.000       14.8884917853        0.1176999613       
-0.0891680748        0.4360179505       14.7536209773        
0.0543571012        0.1103968944        0.5641980157       
15.4523027199          3393.1143082129
      15       7.500       14.8866971314        0.1115060801       
-0.0659352382        0.4305733264       14.6614395092        
0.0430280764        0.1340423708        0.5482800246       
15.3947014767          3359.0781832207
      16       8.000       14.8826831602        0.0862109392       
-0.0049867059        0.4057660296       14.6424113987        
0.0210144166        0.1959968464        0.5226053131       
15.3273176472          3339.4180626402
      17       8.500       14.8847638718        0.0521850999        
0.0736710963        0.3720557197       14.7101532776       
-0.0063911550        0.2759903128        0.4937283449       
15.2850165172          3346.2283225409
      18       9.000       14.8856128696        0.0215935376        
0.1442514111        0.3414763728       14.8415897429       
-0.0312917259        0.3475748927        0.4698799980       
15.2806271438          3375.2752408601
      19       9.500       14.8672397840        0.0000282921        
0.1845898569        0.3193906853       14.9884536842       
-0.0452332231        0.3876174048        0.4587965656       
15.3087700030          3410.6224049567
      20      10.000       14.8187679059       -0.0088967582        
0.1846394360        0.3093192078       15.0934343643       
-0.0426562123        0.3856188882        0.4645482911       
15.3498769842          3432.5350392072
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