[Wien] The ambiant conditions and the 0 K and O P consitions

We know that at ambiant conditions the Bcc Fe is more stable that Fee Fe. but our calculations are made at 0 K and 0 P. Is the shift in atmospheric conditions correct to get the same results? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences,

Re: [Wien] fourier coefficients in lapw2

Ah, I see! Thank you both! Från: Marcus Ekholm Skickat: den 30 oktober 2019 14:15 Till: Wien@zeus.theochem.tuwien.ac.at Ämne: fourier coefficients in lapw2 Hi! I have a question on how lapw2 calculates the charge density in the interstitial region. Inside

Re: [Wien] fourier coefficients in lapw2

Hi, CALL setfft1(n,iff1,iff2,iff3,a(1,je1),fft,keigen) does not mean that only a(1,je1) is passed. a(1,je1) indicates the position of the first element of the vector inside setfft1, and the vector is constructed along the first dimension of a, i.e, a(1:nmat,je1). F. Tran

Re: [Wien] fourier coefficients in lapw2

That is not how Fortran works. a(1,je1) is not a single number when passed in a subroutine, it is an address. Therefore A(2) in the subroutine is a(2,je1) etc. Probably worth looking at some programming introductions via a web search... _ Professor Laurence Marks "Research is to see what

[Wien] fourier coefficients in lapw2

Hi! I have a question on how lapw2 calculates the charge density in the interstitial region. Inside fourir.F (line 294 in version 19.1) we call setfft1 as: CALL setfft1(n,iff1,iff2,iff3,a(1,je1),fft,keigen) where a(1,je1) is a single number. But the subroutine setfft1 expects A to be an array