Re: [Wien] Question of bad E(TOP) with no error

Hi, The "crazy" E-top is NOT a problem. While for very low lying semicore states we expect to find E-top AND E-bottom  (STOP in the corresponding line of case.in1), this is not necessary for higher states. (CONT in in1). We simply do not search for E-top much above EF, since this could lead

[Wien] Question of bad E(TOP) with no error

Dear all, I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good. ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1

Re: [Wien] Wannier

did you see the occupancies, then you should know whether the orbital with or without star (*) belongs to the spin-orbit split j=l+1/2 and j=l-1/2 orbitals p_1/2 p_3/2 d_3/2 d_5/2 f but it is also clear from the energies, isn't it. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide

Re: [Wien] Wannier

Dear Prof. Blaha, dear All, I would like to come back to the issue of the charge inside the sphere. Our particular case is PtTe2, but it is general. Calculation are spin-polarized with SOC, all atoms were disconnected/split (so I have Pt, Te1, and Te2 atoms to make sure I can check all spin

[Wien] 回复： error in exercise 6(MgO surface slab)

run_lapw发自我的手机 原始邮件 发件人： "Rubel, Oleg" 日期： 2024年4月9日周二 傍晚5:23收件人： A Mailing list for WIEN2k users 主题： Re: [Wien] error in exercise 6(MgO surface slab)At which step (command) does the segmentation fault occur?> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:> > Caution: External

Re: [Wien] error in exercise 6(MgO surface slab)

At which step (command) does the segmentation fault occur? > On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote: > > Caution: External email. > > > Dear Oleg, > i just follow the guide step by step. > And the error is: > > Program received signal SIGSEGV: Segmentation fault - invalid memory >

Re: [Wien] error in exercise 6(MgO surface slab)

Dear Oleg, i just follow the guide step by step. And the error is: Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x817bc823960 in ??? #1 0x817bc822ac5 in ??? #2 0x817bc44251f in ??? at

Re: [Wien] error in exercise 6(MgO surface slab)

Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message