[Pw_forum] SOC+Magnetization in bilayer heterostructures: Impossible to converge

Hi, I am trying to converge a SCF calculation of a bilayer structure with SOC and magnetic V: MoSe2/VSe2. See the input file below: calculation = 'scf' , / ibrav = 0 celldm(1) = 1.0 , nat = 6 ,

Re: [Pw_forum] "Input ibrav not compatible with space group number"

v.6.1 works for me either with ibrav=12 or without ibrav PG On Thu, Aug 17, 2017 at 2:00 PM, Yogesh Kumar wrote: > Dear Sir/Madam, > I am having a problem running scf calculation for LaPO4 crystal. I am > getting following error message (several times). Input file is

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

Sir, I wanted to calculate for the rhombohedral system. But I did some mistakes in the earlier code. Now it is solved. Thanking you, Sayan Chaudhuri IIT Indore On Thu, Aug 17, 2017 at 4:54 PM, Matthieu Fortin-Deschênes < matthieu.fortin-desche...@polymtl.ca> wrote: > What phase of antimony

[Pw_forum] "Input ibrav not compatible with space group number"

Dear Sir/Madam, I am having a problem running scf calculation for LaPO4 crystal. I am getting following error message (several times). Input file is given in the end of the mail. I have used ibrav = 12, -12 and 13. Each time I get same error.

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

What phase of antimony do you want to calculate? If it is rhombohedral gray antimony, there is 6 atoms per unit cell. Matthieu stefano de gironcoli a écrit : > ecutwfc=50 ecutrho=1000 seriously ? > if ibrav=4 then celldm2 and celldm4 are not used... and luckily > because

Re: [Pw_forum] Problem in turbo code

Dear Liang, > How can I get the input description of turbo_EELS? "turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory" Authors: I. Timrov, N.

[Pw_forum] 答复: Problem in turbo code

Dear Iurii, Thanks for your reply. How can I get the input description of turbo_EELS? LIANG Xiongyi 发件人: pw_forum-boun...@pwscf.org 代表 Timrov Iurii 发送时间: 2017年8月17日 16:44:39 收件人: PWSCF Forum 主题: Re:

Re: [Pw_forum] Problem in turbo code

Dear Liang, The turbo_eels.x code can be used for the spin-polarized case (noncollinear case: noncolin=.true.) and for metals. Regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials

[Pw_forum] 答复: Problem in turbo code

Dear Iurii, Can turbo_EELS be used in Spin-polarized, metallic case or the system with odd electron? Many thanks. Best regards, LIANG Xiongyi 发件人: pw_forum-boun...@pwscf.org 代表 Timrov Iurii 发送时间:

Re: [Pw_forum] Problem in turbo code

Dear Liang Xiongyi, - Spin-polarized case is not implemented in turbo_lanczos.x and turbo_davidson.x. - If your system is metallic (no gap), this is also cannot be studied with the aforementioned codes. > What should I do? The only solution I see is to implement what is needed. Regards,

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

ecutwfc=50 ecutrho=1000 seriously ? if ibrav=4 then celldm2 and celldm4 are not used... and luckily because celldm4 is the cosine of an angle NOT an angle in degrees what is not converging is the first scf calculation not the vc-relaxation. check your input.. possibly atoms are too close or you

Re: [Pw_forum] Require help in vc-relaxing of pure antimony

hello sayan Is that celldim(4)=8.5 or 85 ? On Wed, Aug 16, 2017 at 5:17 PM, sayan chaudhuri wrote: > Dear QE Experts, > > I am running a variable cell relax code for pure Antimony. But even > after 500 iteration the code is not converging. It will be very helpful if >