Vei WANG

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...

Hello, Himanshu Sharma. Silicon has no Fermi surface. If you want plot the isosurface of the energy level located above CBM or below VBM, you can set the value of Fermi energy in the FERMI_ENERGY.in http://fermi_energy.in/ (the second line). 2022年7月11日 18:36，Himanshu Sharma <hammerman@users.sourceforge.net hammerman@users.sourceforge.net> 写道： I was trying to do fermi surface calculation for SILICON(Si) with vaspkit and I followed the instruction as given on tutorials. According to tutorial first...