[Wien] Error in JOINT during optical property

2012-10-29 Thread alpa dashora
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[Wien] Error in JOINT during optical property

2012-10-29 Thread alpa dashora
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[Wien] Error in JOINT during optical property

2012-10-29 Thread Ong Phuong Khuong (IHPC)
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[Wien] Error in JOINT during optical property

2012-10-29 Thread Peter Blaha
Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight file. (Check the UG. if it is metallic, you should even switch off the Bloechl-correction.) Am 29.10.2012 10:01, schrieb alpa dashora: Dear Prof. Blaha, I have run x lapw2 -fermi with TEMPS switch (in case.in2

[Wien] BoltzTraP : Problem

2012-10-29 Thread Ali ALLAM
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[Wien] BoltzTraP : Problem

2012-10-29 Thread Ali ALLAM
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[Wien] BoltzTraP : Problem

2012-10-29 Thread Parker, David S.
Ali, the thing to remember is that in a physical experiment the doping level is independent of temperature. In semiconductors The chemical potential is a function of temperature, and what you need to do is interpolate the data (in case.trace) at a fixed doping level, not at fixed chemical

[Wien] (no subject)

2012-10-29 Thread muniroh
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[Wien] hydrogen with no core

2012-10-29 Thread Ronald Cohen
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[Wien] coordinate system for klist

2012-10-29 Thread Ronald Cohen
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[Wien] coordinate system for klist

2012-10-29 Thread Ronald Cohen
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