Search found 5 matches
- Fri Mar 18, 2011 1:01 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: ABINIT calculates Muliken charge or bond population
- Replies: 0
- Views: 2292
ABINIT calculates Muliken charge or bond population
Hello, dear experts I am a beginner of ABINIT, I find some time I have to calculate Muliken population or bond population, for example, using F.M. Gao's emprical formula to calculate the hardness of crystals, [F.M. Gao's etal, Hardness of Covalent Crystals, PRL. 91(2003) 015502], but I find I can't ...
- Wed Feb 16, 2011 11:43 am
- Forum: Ground state
- Topic: how to get bulk modulus by Birch-Murnaghan equation?
- Replies: 5
- Views: 6611
Re: how to get bulk modulus by Birch-Murnaghan equation?
Dear Pro. Zwanziger
thanks! I see.
thanks! I see.
- Sat Feb 12, 2011 3:13 am
- Forum: Ground state
- Topic: how to get bulk modulus by Birch-Murnaghan equation?
- Replies: 5
- Views: 6611
how to get bulk modulus by Birch-Murnaghan equation?
hello,everyone! in lectures, i know two methods are often adopted to caculate bulk modulus by Birch-Murnaghan equation: one is increasing isotrpic static pressure on the unit cell (Bravais lattice) step by step, then get the relevant energy, finally using Energy-Pressure-type Birch-Murnaghan equatio...
- Thu Jan 27, 2011 9:42 pm
- Forum: Response calculations
- Topic: [SOLVED] Are there using coordinate transf in caculating RF?
- Replies: 2
- Views: 5537
Re: Are there using coordinate transformation in caculating
Dear prof. Zwanziger,
I'm very glad to receive you timely reply! Thank you for your help! That question has confused me for a long time, many articles give different blurred expressions, it is sloved today!
I'm very glad to receive you timely reply! Thank you for your help! That question has confused me for a long time, many articles give different blurred expressions, it is sloved today!
- Thu Jan 27, 2011 1:27 am
- Forum: Response calculations
- Topic: [SOLVED] Are there using coordinate transf in caculating RF?
- Replies: 2
- Views: 5537
[SOLVED] Are there using coordinate transf in caculating RF?
we know there exist three sets of coordinates in solid physics or crystal physics: the conventional unit (basal vector of this coordinate: A, B,C), the primitive unit (basal vector :a,b,c), and the Cartesian coordinate (basal vector : x,y,z), but in usual caculation, we often adopt the primitive uni...