Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure

Dear Arles V. Gil Rebaza, What is significance of cos60 and sin60. I don't know much. Thanks in advance. Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a0 0 b*cos60 b*sin60 0 0

Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure

Dear Arles V. Gil Rebaza, What is the significance of cos60 and sin60. I don't know much. Thanks in advance Venkat PhD student IIT Bombay Mumbai Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a

[Pw_forum] lda+u and magnetization

Dear qe users,I have couple of questions:1) do I need to include the lda+u and magnetization parameters for the convergence tests? 2) When I use lda+u for relaxation and then decide to do magnetization, do I need to again use the lda+u parameters in my input run or no? Regards,Jaret

Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure

Dear Venkataramana, if you have a FCC(111) surface, probabily you should have these lattice vectors (is a option representation) a0 0 b*cos60 b*sin60 0 00 c+h where a, b, and c are the distance that you are reporting, and "h" is the vacuum to simulate a

[Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure

Dear all, I generated cubic fcc(111) in the form of 3x2x2 type structure (6 layers and each layer has 12 atoms) with Iridium (lattice constant:3.839 angstroms). In the generated coordinates file, crystal axes are 8.14374880, 9.40359112, 13.29868610 (generated coordinate are attached). Can i

Re: [Pw_forum] q2r.x error

the code was told your file is called $As.matdyn0 and correctly complain because it does not find it stefano On 25/09/2015 16:00, Sharad B. Pillai wrote: Hello, I am using 5.1.1 version of espresso I performed ph.x calculation and it worked well, but on running q2r.in file,

[Pw_forum] q2r.x error

Hello, I am using 5.1.1 version of espresso I performed ph.x calculation and it worked well, but on running q2r.in file, the following error message is displayed *At line 142 of file q2r.f90 (unit = 5, file = 'stdin')Fortran runtime error: End of file* Following are few lines around line

Re: [Pw_forum] Application of LDA+U in phonon calculations.

Dear Saswata, Have you checked your structure with xcrysden? For a double perovskite, your input structure is wrong. When using ibrav=2 you should process your dimensionless atomic coordinates before using them with "ATOMIC_POSITIONS crystal" or simply use "ATOMIC_POSITIONS alat" instead as