Re: [Wien] possible pressure-induced transition(find DeltaG)

This is a typical numerical annoyance -- the enthalpy curves of both phases are shallowly intersecting. And plotting the difference as a function of pressure is tricky because you don't have the same pressure grid for both phases. However, as you have all parameters of the (Birch-)Murnaghan

Re: [Wien] C1 space group

Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9),

[Wien] error in mixer upon changed k-points

Hi, I encountered the following error after generating a new klist: At line 968 of file mixer.F (unit = 22, file = 'svo.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE The klist changed in the course of ‘initso’. After I

Re: [Wien] error in mixer upon changed k-points

I guess it is a spin-polarized case and SO has reduced symmetry (either more non-equivalent atoms or at least less symmetry and thus more K-vector stars). In principle, symmetso is supposed to handle this situation, but I've heared before that it does not work in all cases. (or did you

Re: [Wien] C1 space group

I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this

[Wien] qtlup file is empty

Dear users  I have done spin polarize calculation with spin orbit coupling for YbB6. The calculations are completed but YbB5.qtlup file is empty. Please help me what is the reason.  regards___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] C1 space group

Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default

Re: [Wien] C1 space group

An alternative approach (not well documented in UG, perhaps not documented at all) with lstart is to use a number between 0.97 and 1.0 rather than an energy, e.g. x lstart SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA

Re: [Wien] possible pressure-induced transition(find DeltaG)

On Thu, Mar 13, 2014 at 09:43:02PM -0700, MAHDI SALMANI HIRMAND wrote: Dear Prof. Blaha, I am studying possible pressure-induced transition for some compounds. stefaan guide me how i can calculate Gibbs energy and find the pressure. He told me you can easily calculated the enthalpy H=E+PV

Re: [Wien] C1 space group

Hi Laurence Marks: Thanks for your suggestions. Yes, when the Ry is set to be 1.0, there is no electrons leak out of MT-sphere. all the electron are in the core. but the calculation stop in the LAWP1. The error information, the .in1 file, and scf1

Re: [Wien] C1 space group

Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes

Re: [Wien] C1 space group

What are your sphere sizes. I got from my setrmt (and your cif): Ga(1.9), P(1.31) and O(1.45). I have not checked if the distances are ok. P-O distances can be pretty small, but in any case you should compare the distances listet in case.outputnn with distances in the ICSD (or in published

[Wien] (no subject)

Dear All I am rung the scf for one of the compound, but it give me this error init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5;

Re: [Wien] C1 space group

Dear Peter Blaha: My setrmt is Ga(1.86), P(1.28) and O(1.42). the distance is consistent with that in ICSD. since in the wien2k there is no C1c1 space group, I exchanged all the parameters tween b and c. And press yes in the x sgroup to take the C1c1 space group. By take any vale

Re: [Wien] (no subject)

99% probability is that you used positions with too low an accuracy or made some similar mistake as you have atoms which are 0.00113 au apart. On Fri, Mar 14, 2014 at 11:34 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear All I am rung the scf for one of the compound, but it give me this

Re: [Wien] possible pressure-induced transition(find DeltaG)

On Fri, Mar 14, 2014 at 09:29:27AM +0100, Stefaan Cottenier wrote: This is a typical numerical annoyance -- the enthalpy curves of both phases are shallowly intersecting. And plotting the difference as a function of pressure is tricky because you don't have the same pressure grid for

[Wien] question about difference charge density plot

Dear all, I'm a new user of wien2k/Q.E. Recently I am trying to analyze the difference charge density plots (crystal density minus the superposed atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But i am troubling to analyze the plots. By using color thermo- meter what