Hello,
I need access to electron wave functions, so I am using pw_export.x. However, I am confused by 'ngw' and 'igwx' in the output xml file. This is my understanding: 1. 'Wfc_grids' - 'Kpoint.1' - 'grid' contains all Fourier base functions. For example, the first one is '0 0 0', which means the first Fourier base function is exp(i*(0*g1+0*g2+0*g3)). 2. 'Eigenvectors' - 'Kpoint.1' - 'Wfc.1' contains all Fourier coefficients of the wave function of the first band of the first k point. For example, if the first number is '-2.760388199287167E-002,-6.506816021159129E-001', the corresponding coefficient is -2.760388199287167E-002+i*-6.506816021159129E-001 3. 'igwx' tag in 'Eigenvectors' - 'Kpoint.1' - 'info' is the number of Fourier base functions. What bothers me is that there is another number 'ngwx' which is different from 'igwx'. Also 'Wfc-grids' - 'Kpoint.1' - 'index' has 'igwx' numbers but the last number is 'ngwx'. I want to know what's the meaning of 'ngwx' and 'igwx' so that I can make sure I correctly read the wave functions. Best! Chong Wang Ph.D. Candidate Institute of Advanced Study, Tsinghua University, 100084, Beijing
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