Vei WANG

Dear colleagues and VASPKIT users, We are pleased to announce that the official and comprehensive VASPKIT user guide, “Empowering Materials Science with VASPKIT: A Toolkit for Enhanced Simulation and Analysis,” has been published in Nature Protocols. This marks a significant milestone for the VASPKIT project and underscores its growing impact within the international materials science community. From its initial development to now exceeding 6000 citations, VASPKIT has benefited greatly from the support...

Kindly upgrade VASPKIT to version 1.5.1 and try again. 2024年11月13日 12:08，Jungho Kim junghokim@users.sourceforge.net 写道： Hello, I'm attempting to get the magnetic anisotropy energy (MAE) of a ternary alloy using VASPKIT. Following the procedure outlined in the examples/MAE/README, I generated the final processed 'MAE.dat' file. However, it contained unexpected strings of "" in the MAE(ueV) line. I suspect that the value greater than 10,000 µeV may automatically save as "** ". Is there any solution...

This error might arise from the abnormal termination of band structure calculations. 2023年5月4日 06:46，Aziz aturkan@users.sourceforge.net 写道： Hello, I am trying to calculate band structure of Graphene Nanoribbons by using vasp and vaspkit. I want to obtain the data of band structure from VASP results by using Vaspkit ,however I got an error. Thank you in advance for your help. The error is ; -->> (01) Reading Input Parameters From INCAR File... +---------------------------------------------------------------+...

Please set INTERPOLATION_SPACING = 0.04 or larger in the ~/.vaspkit file. By the way, please upgrade VASPKIT ver 1.3.5. 2023年1月31日 21:42，Nandhini nandhini25@users.sourceforge.net 写道： I am using Vaspkit 1.3.0 , When i use this software for DOS wavefunction analysis. The created imaginary and real file size each one was 1.66Gb. i need to calculate nearly 25 imaginary and 25 Real wavefunction. It cant easy open VESTA. Why the file size is large. How to reduce this ? Can you give me suggestions. Thanks...

It is common sense that semiconductor has no Fermi surface. You should use a metal such as copper to test this utility. 2022年7月12日 19:16，Himanshu Sharma hammerman@users.sourceforge.net 写道： Soory Sir, I am not able to understand your point. As I have mentioned above, I need FERMIENERGY.bxsf file which can be produced from vaspkit and there is no such thing mention on vaspkit tutorial that a "FERMIENERGY.bxsf FILE can not be generated for a semiconductor". I need this file for a further calculation....

You cannot plot the Fermi surface for semiconductors. You can only plot the energy surface below VBM or above VBM. 2022年7月12日 13:30，Himanshu Sharma hammerman@users.sourceforge.net 写道： But sir, Is it ok to do so? Because the fermi energy that is currently written on FERMI_ENERGY.in is matching with OUTCAR file. And if it is ok to change, what value should I choose? Can I set the fermi energy equal to VBM? Error: No Bands Across Fermi Energy. Is it a semiconductor? https://sourceforge.net/p/vaspkit/discussion/users/thread/9aaa451fb4/?limit=25#05f8/4933/4f21/d436/4d3d...

You need to shift the Fermi energy manually in the second line of FERMI_ENERGY.in http://fermi_energy.in/ file to ensure several band cross this value. 2022年7月12日 01:59，Himanshu Sharma hammerman@users.sourceforge.net 写道： Thanks for the suggestion but problem remainsas it is. Still getting same error. Error: No Bands Across Fermi Energy. Is it a semiconductor? https://sourceforge.net/p/vaspkit/discussion/users/thread/9aaa451fb4/?limit=25#05f8/4933/4f21 Sent from sourceforge.net because wangvei@icloud.com...

Please rename FERMI_ENERGY as FERMI_ENERGY.in http://fermi_energy.in/. 2022年7月11日 20:44，Himanshu Sharma hammerman@users.sourceforge.net 写道： Thanks for the reply, Sir. Actually I need the file fermisurface.bxsf which generate through this process and I have tried for another material ZrNiSn and I am getting the same error. And another point I would like to mention, while using the vaspkit with command 262, I got another file name fermi_energy in which fermi energy was mentioned but it could not generate...