mirror of https://gitlab.com/QEF/q-e.git
Add missing file for test-farm
Adapt a few tol for mobility in EPW
This commit is contained in:
Samuel Ponce
parent
99ae7e9fcc
commit
ec8dd93fc9
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@ -27,7 +27,7 @@
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.2.0 starts on 14Sep2019 at 17:50:10
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Program EPW v.5.2.0 starts on 26Sep2019 at 12: 4:16
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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@ -118,7 +118,7 @@
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===================================================================
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Memory usage: VmHWM = 12Mb
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VmPeak = 273Mb
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VmPeak = 272Mb
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===================================================================
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Using uniform q-mesh: 12 12 12
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@ -154,7 +154,7 @@
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We only need to compute 47 q-points
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Valence band maximum = 6.255486 eV
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Conduction band minimum = 6.963671 eV
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Conduction band minimum = 6.963670 eV
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Temperature 100.000 K
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Mobility VB Fermi level = 6.393160 eV
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@ -173,42 +173,42 @@
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Save matrix elements larger than threshold: 0.372108862978E-23
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Progression iq (fine) = 5/ 47
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Adaptative smearing = Min: 0.038545 meV
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Max: 124.293565 meV
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Adaptative smearing = Min: 0.096361 meV
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Max: 310.734018 meV
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Progression iq (fine) = 10/ 47
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Adaptative smearing = Min: 13.738910 meV
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Max: 124.285302 meV
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Adaptative smearing = Min: 34.347175 meV
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Max: 310.713338 meV
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Progression iq (fine) = 15/ 47
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Adaptative smearing = Min: 19.236392 meV
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Max: 125.368860 meV
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Adaptative smearing = Min: 48.091692 meV
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Max: 313.422212 meV
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Progression iq (fine) = 20/ 47
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Adaptative smearing = Min: 9.638574 meV
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Max: 88.124256 meV
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Adaptative smearing = Min: 24.096468 meV
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Max: 220.310076 meV
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Progression iq (fine) = 25/ 47
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Adaptative smearing = Min: 11.010298 meV
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Max: 124.112314 meV
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Adaptative smearing = Min: 27.525692 meV
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Max: 310.279980 meV
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Progression iq (fine) = 30/ 47
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Adaptative smearing = Min: 9.717188 meV
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Max: 88.043066 meV
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Adaptative smearing = Min: 24.292997 meV
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Max: 220.107073 meV
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Progression iq (fine) = 35/ 47
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Adaptative smearing = Min: 14.037955 meV
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Max: 124.297604 meV
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Adaptative smearing = Min: 35.094914 meV
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Max: 310.743259 meV
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Progression iq (fine) = 40/ 47
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Adaptative smearing = Min: 13.513871 meV
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Max: 122.472572 meV
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Adaptative smearing = Min: 33.784630 meV
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Max: 306.180624 meV
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Progression iq (fine) = 45/ 47
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Adaptative smearing = Min: 9.711295 meV
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Max: 124.079192 meV
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Adaptative smearing = Min: 24.278242 meV
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Max: 310.197232 meV
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100.000 6.3932 0.999994E+13
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epmatkqread automatically changed to .TRUE. as all scattering have been computed.
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===================================================================
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Memory usage: VmHWM = 20Mb
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VmPeak = 298Mb
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Memory usage: VmHWM = 19Mb
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VmPeak = 297Mb
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===================================================================
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Number of elements per core 168
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Number of elements per core 213
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Symmetry mapping finished
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=============================================================================================
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@ -216,9 +216,9 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.236310E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.236310E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.236310E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.831225E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.831225E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.831225E+00
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation
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@ -233,11 +233,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235161E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235161E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235161E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.804073E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.804073E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.804073E+00
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0.235161E+01 Max error
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0.804073E+00 Max error
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Iteration number: 2
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@ -247,11 +247,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235647E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235647E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235647E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.805903E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.805903E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.805903E+00
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0.485899E-02 Max error
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0.182950E-02 Max error
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Iteration number: 3
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@ -261,11 +261,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 -0.66174E-23 0.235795E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235795E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235795E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806382E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806382E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806382E+00
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0.147758E-02 Max error
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0.479778E-03 Max error
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Iteration number: 4
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@ -275,11 +275,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235840E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235840E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235840E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806509E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806509E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806509E+00
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0.456418E-03 Max error
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0.126608E-03 Max error
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Iteration number: 5
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@ -289,11 +289,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.66174E-23 0.235855E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235855E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235855E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806543E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806543E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806543E+00
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0.143104E-03 Max error
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0.336572E-04 Max error
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Iteration number: 6
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@ -303,11 +303,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235859E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235859E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235859E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806552E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806552E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806552E+00
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0.454904E-04 Max error
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0.902393E-05 Max error
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Iteration number: 7
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@ -317,11 +317,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235861E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235861E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235861E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806554E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806554E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806554E+00
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0.146408E-04 Max error
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0.244305E-05 Max error
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Iteration number: 8
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@ -331,39 +331,11 @@
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235861E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235861E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235861E+01
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100.000 6.3932 0.99999E+13 0.00000E+00 0.806555E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.806555E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.806555E+00
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0.476350E-05 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.00000E+00 0.235861E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235861E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235861E+01
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0.156434E-05 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 6.3932 0.99999E+13 0.66174E-23 0.235861E+01 0.000000E+00 0.000000E+00
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0.000000E+00 0.235861E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.235861E+01
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0.517773E-06 Max error
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0.668627E-06 Max error
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Unfolding on the coarse grid
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elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
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@ -374,13 +346,13 @@
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Electron-Phonon interpolation
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ephwann : 1.03s CPU 1.17s WALL ( 1 calls)
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ep-interp : 0.60s CPU 0.74s WALL ( 47 calls)
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ephwann : 1.01s CPU 1.16s WALL ( 1 calls)
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ep-interp : 0.61s CPU 0.76s WALL ( 47 calls)
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DynW2B : 0.00s CPU 0.00s WALL ( 47 calls)
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HamW2B : 0.16s CPU 0.17s WALL ( 6984 calls)
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ephW2Bp : 0.13s CPU 0.25s WALL ( 47 calls)
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ephW2B : 0.00s CPU 0.01s WALL ( 63 calls)
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ephW2Bp : 0.14s CPU 0.27s WALL ( 47 calls)
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ephW2B : 0.01s CPU 0.01s WALL ( 63 calls)
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print_ibte : 0.01s CPU 0.01s WALL ( 47 calls)
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vmewan2bloch : 0.02s CPU 0.02s WALL ( 173 calls)
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vmewan2bloch : 0.02s CPU 0.02s WALL ( 173 calls)
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@ -388,7 +360,7 @@
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Total program execution
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EPW : 1.03s CPU 1.17s WALL
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EPW : 1.01s CPU 1.16s WALL
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Please consider citing:
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@ -0,0 +1,179 @@
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178 crystal
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0.5 0.0 0.0 0.00561797752809
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0.495689655172 0.0 0.0 0.00561797752809
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0.491379310345 0.0 0.0 0.00561797752809
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0.487068965517 0.0 0.0 0.00561797752809
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0.48275862069 0.0 0.0 0.00561797752809
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0.478448275862 0.0 0.0 0.00561797752809
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0.474137931034 0.0 0.0 0.00561797752809
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0.469827586207 0.0 0.0 0.00561797752809
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0.465517241379 0.0 0.0 0.00561797752809
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0.461206896552 0.0 0.0 0.00561797752809
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0.456896551724 0.0 0.0 0.00561797752809
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0.452586206897 0.0 0.0 0.00561797752809
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0.448275862069 0.0 0.0 0.00561797752809
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0.443965517241 0.0 0.0 0.00561797752809
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0.439655172414 0.0 0.0 0.00561797752809
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0.435344827586 0.0 0.0 0.00561797752809
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0.431034482759 0.0 0.0 0.00561797752809
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0.426724137931 0.0 0.0 0.00561797752809
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0.422413793103 0.0 0.0 0.00561797752809
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0.418103448276 0.0 0.0 0.00561797752809
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0.413793103448 0.0 0.0 0.00561797752809
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0.409482758621 0.0 0.0 0.00561797752809
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0.405172413793 0.0 0.0 0.00561797752809
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0.400862068966 0.0 0.0 0.00561797752809
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0.396551724138 0.0 0.0 0.00561797752809
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0.39224137931 0.0 0.0 0.00561797752809
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0.387931034483 0.0 0.0 0.00561797752809
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0.383620689655 0.0 0.0 0.00561797752809
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0.379310344828 0.0 0.0 0.00561797752809
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0.375 0.0 0.0 0.00561797752809
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0.370689655172 0.0 0.0 0.00561797752809
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0.366379310345 0.0 0.0 0.00561797752809
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0.362068965517 0.0 0.0 0.00561797752809
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0.35775862069 0.0 0.0 0.00561797752809
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0.353448275862 0.0 0.0 0.00561797752809
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0.349137931034 0.0 0.0 0.00561797752809
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0.344827586207 0.0 0.0 0.00561797752809
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0.340517241379 0.0 0.0 0.00561797752809
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0.336206896552 0.0 0.0 0.00561797752809
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0.331896551724 0.0 0.0 0.00561797752809
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0.327586206897 0.0 0.0 0.00561797752809
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0.323275862069 0.0 0.0 0.00561797752809
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0.318965517241 0.0 0.0 0.00561797752809
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0.314655172414 0.0 0.0 0.00561797752809
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0.310344827586 0.0 0.0 0.00561797752809
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0.306034482759 0.0 0.0 0.00561797752809
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0.301724137931 0.0 0.0 0.00561797752809
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0.297413793103 0.0 0.0 0.00561797752809
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0.293103448276 0.0 0.0 0.00561797752809
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0.288793103448 0.0 0.0 0.00561797752809
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0.284482758621 0.0 0.0 0.00561797752809
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0.280172413793 0.0 0.0 0.00561797752809
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0.275862068966 0.0 0.0 0.00561797752809
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0.271551724138 0.0 0.0 0.00561797752809
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0.26724137931 0.0 0.0 0.00561797752809
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0.262931034483 0.0 0.0 0.00561797752809
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0.258620689655 0.0 0.0 0.00561797752809
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0.254310344828 0.0 0.0 0.00561797752809
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0.25 0.0 0.0 0.00561797752809
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0.245689655172 0.0 0.0 0.00561797752809
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0.241379310345 0.0 0.0 0.00561797752809
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0.237068965517 0.0 0.0 0.00561797752809
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0.23275862069 0.0 0.0 0.00561797752809
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0.228448275862 0.0 0.0 0.00561797752809
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0.224137931034 0.0 0.0 0.00561797752809
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0.219827586207 0.0 0.0 0.00561797752809
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0.215517241379 0.0 0.0 0.00561797752809
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0.211206896552 0.0 0.0 0.00561797752809
|
||||
0.206896551724 0.0 0.0 0.00561797752809
|
||||
0.202586206897 0.0 0.0 0.00561797752809
|
||||
0.198275862069 0.0 0.0 0.00561797752809
|
||||
0.193965517241 0.0 0.0 0.00561797752809
|
||||
0.189655172414 0.0 0.0 0.00561797752809
|
||||
0.185344827586 0.0 0.0 0.00561797752809
|
||||
0.181034482759 0.0 0.0 0.00561797752809
|
||||
0.176724137931 0.0 0.0 0.00561797752809
|
||||
0.172413793103 0.0 0.0 0.00561797752809
|
||||
0.168103448276 0.0 0.0 0.00561797752809
|
||||
0.163793103448 0.0 0.0 0.00561797752809
|
||||
0.159482758621 0.0 0.0 0.00561797752809
|
||||
0.155172413793 0.0 0.0 0.00561797752809
|
||||
0.150862068966 0.0 0.0 0.00561797752809
|
||||
0.146551724138 0.0 0.0 0.00561797752809
|
||||
0.14224137931 0.0 0.0 0.00561797752809
|
||||
0.137931034483 0.0 0.0 0.00561797752809
|
||||
0.133620689655 0.0 0.0 0.00561797752809
|
||||
0.129310344828 0.0 0.0 0.00561797752809
|
||||
0.125 0.0 0.0 0.00561797752809
|
||||
0.120689655172 0.0 0.0 0.00561797752809
|
||||
0.116379310345 0.0 0.0 0.00561797752809
|
||||
0.112068965517 0.0 0.0 0.00561797752809
|
||||
0.10775862069 0.0 0.0 0.00561797752809
|
||||
0.103448275862 0.0 0.0 0.00561797752809
|
||||
0.0991379310345 0.0 0.0 0.00561797752809
|
||||
0.0948275862069 0.0 0.0 0.00561797752809
|
||||
0.0905172413793 0.0 0.0 0.00561797752809
|
||||
0.0862068965517 0.0 0.0 0.00561797752809
|
||||
0.0818965517241 0.0 0.0 0.00561797752809
|
||||
0.0775862068966 0.0 0.0 0.00561797752809
|
||||
0.073275862069 0.0 0.0 0.00561797752809
|
||||
0.0689655172414 0.0 0.0 0.00561797752809
|
||||
0.0646551724138 0.0 0.0 0.00561797752809
|
||||
0.0603448275862 0.0 0.0 0.00561797752809
|
||||
0.0560344827586 0.0 0.0 0.00561797752809
|
||||
0.051724137931 0.0 0.0 0.00561797752809
|
||||
0.0474137931034 0.0 0.0 0.00561797752809
|
||||
0.0431034482759 0.0 0.0 0.00561797752809
|
||||
0.0387931034483 0.0 0.0 0.00561797752809
|
||||
0.0344827586207 0.0 0.0 0.00561797752809
|
||||
0.0301724137931 0.0 0.0 0.00561797752809
|
||||
0.0258620689655 0.0 0.0 0.00561797752809
|
||||
0.0215517241379 0.0 0.0 0.00561797752809
|
||||
0.0172413793103 0.0 0.0 0.00561797752809
|
||||
0.0129310344828 0.0 0.0 0.00561797752809
|
||||
0.00862068965517 0.0 0.0 0.00561797752809
|
||||
0.00431034482759 0.0 0.0 0.00561797752809
|
||||
0.0 0.0 0.0 0.00561797752809
|
||||
0.0 0.0 0.0 0.00561797752809
|
||||
0.0 0.0 0.00833333333333 0.00561797752809
|
||||
0.0 0.0 0.0166666666667 0.00561797752809
|
||||
0.0 0.0 0.025 0.00561797752809
|
||||
0.0 0.0 0.0333333333333 0.00561797752809
|
||||
0.0 0.0 0.0416666666667 0.00561797752809
|
||||
0.0 0.0 0.05 0.00561797752809
|
||||
0.0 0.0 0.0583333333333 0.00561797752809
|
||||
0.0 0.0 0.0666666666667 0.00561797752809
|
||||
0.0 0.0 0.075 0.00561797752809
|
||||
0.0 0.0 0.0833333333333 0.00561797752809
|
||||
0.0 0.0 0.0916666666667 0.00561797752809
|
||||
0.0 0.0 0.1 0.00561797752809
|
||||
0.0 0.0 0.108333333333 0.00561797752809
|
||||
0.0 0.0 0.116666666667 0.00561797752809
|
||||
0.0 0.0 0.125 0.00561797752809
|
||||
0.0 0.0 0.133333333333 0.00561797752809
|
||||
0.0 0.0 0.141666666667 0.00561797752809
|
||||
0.0 0.0 0.15 0.00561797752809
|
||||
0.0 0.0 0.158333333333 0.00561797752809
|
||||
0.0 0.0 0.166666666667 0.00561797752809
|
||||
0.0 0.0 0.175 0.00561797752809
|
||||
0.0 0.0 0.183333333333 0.00561797752809
|
||||
0.0 0.0 0.191666666667 0.00561797752809
|
||||
0.0 0.0 0.2 0.00561797752809
|
||||
0.0 0.0 0.208333333333 0.00561797752809
|
||||
0.0 0.0 0.216666666667 0.00561797752809
|
||||
0.0 0.0 0.225 0.00561797752809
|
||||
0.0 0.0 0.233333333333 0.00561797752809
|
||||
0.0 0.0 0.241666666667 0.00561797752809
|
||||
0.0 0.0 0.25 0.00561797752809
|
||||
0.0 0.0 0.258333333333 0.00561797752809
|
||||
0.0 0.0 0.266666666667 0.00561797752809
|
||||
0.0 0.0 0.275 0.00561797752809
|
||||
0.0 0.0 0.283333333333 0.00561797752809
|
||||
0.0 0.0 0.291666666667 0.00561797752809
|
||||
0.0 0.0 0.3 0.00561797752809
|
||||
0.0 0.0 0.308333333333 0.00561797752809
|
||||
0.0 0.0 0.316666666667 0.00561797752809
|
||||
0.0 0.0 0.325 0.00561797752809
|
||||
0.0 0.0 0.333333333333 0.00561797752809
|
||||
0.0 0.0 0.341666666667 0.00561797752809
|
||||
0.0 0.0 0.35 0.00561797752809
|
||||
0.0 0.0 0.358333333333 0.00561797752809
|
||||
0.0 0.0 0.366666666667 0.00561797752809
|
||||
0.0 0.0 0.375 0.00561797752809
|
||||
0.0 0.0 0.383333333333 0.00561797752809
|
||||
0.0 0.0 0.391666666667 0.00561797752809
|
||||
0.0 0.0 0.4 0.00561797752809
|
||||
0.0 0.0 0.408333333333 0.00561797752809
|
||||
0.0 0.0 0.416666666667 0.00561797752809
|
||||
0.0 0.0 0.425 0.00561797752809
|
||||
0.0 0.0 0.433333333333 0.00561797752809
|
||||
0.0 0.0 0.441666666667 0.00561797752809
|
||||
0.0 0.0 0.45 0.00561797752809
|
||||
0.0 0.0 0.458333333333 0.00561797752809
|
||||
0.0 0.0 0.466666666667 0.00561797752809
|
||||
0.0 0.0 0.475 0.00561797752809
|
||||
0.0 0.0 0.483333333333 0.00561797752809
|
||||
0.0 0.0 0.491666666667 0.00561797752809
|
||||
0.0 0.0 0.5 0.0056179775280
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -47,11 +47,11 @@
|
|||
wdata(12) = 'conv_tol = 1E-8'
|
||||
wdata(13) = 'conv_window = 4'
|
||||
|
||||
elecselfen = .true.
|
||||
elecselfen = .false.
|
||||
phonselfen = .false.
|
||||
a2f = .false.
|
||||
|
||||
fsthick = 2.0 ! eV
|
||||
fsthick = 100.0 ! eV
|
||||
eptemp = 1 ! K
|
||||
degaussw = 0.01 ! eV
|
||||
|
||||
|
|
|
|||
|
|
@ -67,11 +67,11 @@ pi=`grep "Re[Pi]=" $fname | awk '{print $4; print $7; print $10}'`
|
|||
mobvb=`grep "Mobility VB Fermi level" $fname | awk '{print $5}'`
|
||||
mobcb=`grep "Mobility CB Fermi level" $fname | awk '{print $5}'`
|
||||
density=`grep " x-axis" $fname | awk '{print $1; print $2; print $3}'`
|
||||
mobx=`grep " x-axis" $fname | awk '{print $5}'`
|
||||
mobav=`grep " avg" $fname | awk '{print $1}'`
|
||||
mobxZ=`grep " x-axis [Z]" $fname | awk '{print $1; print $2; print $3; print $4}'`
|
||||
indabs=`grep " (cm-1)" $fname | awk '{print $1; print $2; print $3; print $4}'`
|
||||
mobnew=`grep " Temp " $fname -A4 | grep -v "Temp" | grep -v "[K]" | grep -v "===" | awk '{print $1; print $2; print $5}'`
|
||||
mobnewx=`sed -n -e "/ Temp / {n;n;n;n;p}" $fname | awk '{print $1; print $2; print $5}'`
|
||||
mobnewy=`sed -n -e "/ Temp / {n;n;n;n;n;p}" $fname | awk '{print $2}'`
|
||||
mobnewz=`sed -n -e "/ Temp / {n;n;n;n;n;n;p}" $fname | awk '{print $3}'`
|
||||
|
||||
if test "$efm" != ""; then
|
||||
echo efm
|
||||
|
|
@ -114,19 +114,19 @@ if test "$mobcb" != ""; then
|
|||
for x in $mobcb; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobx" != ""; then
|
||||
echo mobx
|
||||
for x in $mobx; do echo $x; done
|
||||
if test "$mobnewx" != ""; then
|
||||
echo mobnewx
|
||||
for x in $mobnewx; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobav" != ""; then
|
||||
echo mobav
|
||||
for x in $mobav; do echo $x; done
|
||||
if test "$mobnewy" != ""; then
|
||||
echo mobnewy
|
||||
for x in $mobnewy; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$mobnew" != ""; then
|
||||
echo mobnew
|
||||
for x in $mobnew; do echo $x; done
|
||||
if test "$mobnewz" != ""; then
|
||||
echo mobnewz
|
||||
for x in $mobnewz; do echo $x; done
|
||||
fi
|
||||
|
||||
if test "$density" != ""; then
|
||||
|
|
|
|||
|
|
@ -91,9 +91,9 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
|
|||
(1.0e-4, 5.0e-4, 'bcsgap'),
|
||||
(1.0e-4, 5.0e-4, 'mobvb'),
|
||||
(9.0e-4, 5.0e-4, 'mobcb'),
|
||||
(10.0 , 4.0e-1, 'mobx'), # Needs to be tightened up
|
||||
(9.0 , 1.5e-1, 'mobav'), # Needs to be tightened up
|
||||
(1.0e-3, 1.0e-3, 'mobnew'),
|
||||
(3.0e+1, 1.0e-1, 'mobnewx'),
|
||||
(3.0e+1, 1.0e-1, 'mobnewy'),
|
||||
(3.0e+1, 1.0e-1, 'mobnewz'),
|
||||
(1.0e+10, 1.0e+2, 'density'),
|
||||
(1.0 , 1.0e-2, 'mobxZ'),
|
||||
(1.5e+3, None , 'indabs'))
|
||||
|
|
|
|||
Loading…
Reference in New Issue