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OSZICAR_2
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OSZICAR_2
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N E dE d eps ncg rms rms(c)
DAV: 1 -0.119720717912E+04 -0.11972E+04 -0.84517E+01 1480 0.171E+01 0.469E+01
RMM: 2 -0.449980319657E+04 -0.33026E+04 -0.20293E+03 1495 0.216E+01 0.207E+02
RMM: 3 -0.729820594511E+04 -0.27984E+04 -0.24520E+03 1862 0.350E+01 0.302E+02
RMM: 164 -0.116623382682E+04 -0.44152E-05 -0.61667E-07 771 0.741E-04 0.668E-04
RMM: 165 -0.116623382849E+04 -0.16722E-05 -0.17076E-07 599 0.539E-04 0.577E-04
RMM: 166 -0.116623382927E+04 -0.77848E-06 -0.71967E-08 481 0.355E-04
1 T= 293. E= -.12092994E+04 F= -.12175267E+04 E0= -.12162700E+04 EK= 0.82272E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116596854106E+04 0.26529E+00 -0.47565E+01 1440 0.857E+00 0.210E+00
RMM: 2 -0.116609702194E+04 -0.12848E+00 -0.15912E+00 1361 0.138E+00 0.155E+00
RMM: 20 -0.116607589552E+04 -0.29003E-05 -0.18310E-07 598 0.537E-04 0.405E-04
RMM: 21 -0.116607589722E+04 -0.16965E-05 -0.12578E-07 539 0.379E-04 0.505E-04
RMM: 22 -0.116607589814E+04 -0.92086E-06 -0.55469E-08 469 0.333E-04
2 T= 288. E= -.12092862E+04 F= -.12173593E+04 E0= -.12161022E+04 EK= 0.80730E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116552678003E+04 0.54912E+00 -0.63205E+01 1640 0.263E+01 0.112E+00
RMM: 2 -0.116579155219E+04 -0.26477E+00 -0.26922E+00 1361 0.206E+00 0.106E+00
RMM: 18 -0.116576905459E+04 -0.26928E-05 -0.33148E-07 693 0.627E-04 0.546E-04
RMM: 19 -0.116576905592E+04 -0.13342E-05 -0.18508E-07 635 0.498E-04 0.404E-04
RMM: 20 -0.116576905678E+04 -0.86162E-06 -0.90483E-08 544 0.408E-04
3 T= 278. E= -.12092365E+04 F= -.12170448E+04 E0= -.12157870E+04 EK= 0.78083E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546939109E+04 0.29966E+00 -0.11251E+02 1680 0.357E+01 0.834E-01
RMM: 2 -0.116570205416E+04 -0.23266E+00 -0.24080E+00 1361 0.202E+00 0.567E-01
RMM: 3 -0.116569548021E+04 0.65740E-02 -0.36696E-02 1365 0.238E-01 0.406E-01
RMM: 18 -0.116569530980E+04 -0.10042E-05 -0.91207E-08 529 0.383E-04 0.361E-04
RMM: 19 -0.116569531160E+04 -0.18078E-05 -0.81223E-08 490 0.341E-04 0.246E-04
RMM: 20 -0.116569531250E+04 -0.89216E-06 -0.34945E-08 410 0.295E-04
4 T= 276. E= -.12092252E+04 F= -.12169659E+04 E0= -.12157073E+04 EK= 0.77407E+01 SP= 0.00E+00 SK= 0.00E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539721618E+04 0.29810E+00 -0.12125E+02 1500 0.328E+01 0.958E-01
RMM: 2 -0.116585858881E+04 -0.46137E+00 -0.46770E+00 1360 0.259E+00 0.481E-01
RMM: 19 -0.116585096218E+04 -0.19573E-05 -0.76363E-08 492 0.349E-04 0.207E-04
RMM: 20 -0.116585096348E+04 -0.12989E-05 -0.52648E-08 424 0.300E-04 0.199E-04
RMM: 21 -0.116585096438E+04 -0.90289E-06 -0.43204E-08 394 0.289E-04
5 T= 280. E= -.12092704E+04 F= -.12171173E+04 E0= -.12158579E+04 EK= 0.78469E+01 SP= 0.00E+00 SK= 0.00E+00