VASPKIT Activity
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Activity for VASPKIT
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Vei WANG posted a comment on discussion VASPKIT Users
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...
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DENNIS BOAKYE posted a comment on discussion VASPKIT Users
I thought you said you're using vaspkit? And it automatically s shifts the FERMi level to zero. On Mon, Nov 17, 2025 at 3:34 PM Reynaldo Pu reyputr@users.sourceforge.net wrote: Hello, Thank you for your response. Could you elaborate on this? Which tool already shifts the Fermi energy? Does this mean that EFERMI = MIDGAP is not necessary? Work function energy higher than the vacuum energy (Fermi energy ~ -0.11 eV) https://sourceforge.net/p/vaspkit/discussion/users/thread/2874f7c4ff/?limit=25#0bbc/f3fb/cce4...
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Reynaldo Pu posted a comment on discussion VASPKIT Users
Hello, Thank you for your response. Could you elaborate on this? Which tool already shifts the Fermi energy? Does this mean that EFERMI = MIDGAP is not necessary?
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The FERMi energy is already shifted by default. On Mon, Nov 17, 2025 at 2:37 PM Reynaldo Pu reyputr@users.sourceforge.net wrote: Hello everyone, I calculated the DOS and work function of a slab model, and extracted their data using VASPKIT. At the moment I am trying to figure out why I am getting a negative Fermi energy. I also used FERMI = MIDGAP to ensure that the Fermi level stays in the middle of the band gap. I'd like to know what possible mistakes could be the cause of this unphysical results....
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Hello everyone, I calculated the DOS and work function of a slab model, and extracted their data using VASPKIT (tasks 111, 116, and 426 (with direction 3 (c) being the direction of the vacuum). At the moment I am trying to figure out why I am getting a negative Fermi energy. I also used FERMI = MIDGAP to ensure that the Fermi level stays in the middle of the band gap. I'd like to know what possible mistakes could be the cause of this unphysical results. Other than the Fermi energy, the band gap and...
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Hello everyone, I calculated the DOS and work function of a slab model, and extracted their data using VASPKIT. At the moment I am trying to figure out why I am getting a negative Fermi energy. I also used FERMI = MIDGAP to ensure that the Fermi level stays in the middle of the band gap. I'd like to know what possible mistakes could be the cause of this unphysical results. Other than the Fermi energy, the band gap and DOS seems to be alright, and the planar potentials also show no inclines in the...
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Jungho Kim posted a comment on discussion VASPKIT Users
I truly appreciate your prompt response. I upgrade VASPKIT version 1.4.1 to 1.5.1 and it now works!
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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...
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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 for this problem? Additionally, I manually calculated the MAE by subtracting the most stable energy (0.0_0.0 in my case)...
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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 for this problem? Additionally, I manually calculated the MAE by subtracting the most stable energy (0.0_0.0 in my case)...
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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 for this problem? Additionally, I manually calculated the MAE by subtracting the most stable energy (0.0_0.0 in my...
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Chaining sub-tasks is not available now. On Thu, Jul 11, 2024 at 1:05 PM Ruby Keesey rkeesey@users.sourceforge.net wrote: The interactive methods works, but I want to use the command line so that I can incorporate the commands into a bash script to automate the process. Is there no way to use the vaspkit command line method to calculate charge density difference? Charge Density Difference Using VASPkit Command Line https://sourceforge.net/p/vaspkit/discussion/users/thread/f16d16a46f/?limit=25#86b6/ab8f/ee32...
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Ruby Keesey posted a comment on discussion VASPKIT Users
The interactive methods works, but I want to use the command line so that I can incorporate the commands into a bash script to automate the process. Is there no way to use the vaspkit command line method to calculate charge density difference?
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Use the interactive method instead. Type vaspkit and select the appropriate task you want to perform and specify the corresponding charge densities On Wed, Jul 10, 2024 at 4:19 PM Ruby Keesey rkeesey@users.sourceforge.net wrote: I am trying to run charge density difference calculations using VASPkit from my command line. When I enter: vaspkit -task 314 -file CHGCAR_AB -file CHGCAR_A -file CHGCAR_B I get an error message that the file is not found. Is there a way that I can fix this? VASPkit runs...
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I am trying to run charge density difference calculations using VASPkit from my command line. When I enter: vaspkit -task 314 -file CHGCAR_AB -file CHGCAR_A -file CHGCAR_B I get an error message that the file is not found. Is there a way that I can fix this? VASPkit runs correctly when I use the user interface, but I am trying to find a way where the 314 task can be run from the command line.
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MOGUS D MOCHENA posted a comment on discussion VASPKIT Users
I created a VPKIT.in file to calculate effective mass of carriers. I get the following error: forrtl: severe (24): end-of-file during read, unit 15 The file is as follows: 1 6 0.015 4 0.000000 0.000000 0.447368 0.000000000 0.000000000 0.5000000000 0.000000 0.000000 0.447368 0.000000000 0.000000000 0.0000000000 -0.043152 0.043152 0.500000 -0.1171275362 0.1171275362 0.5000000000 -0.043152 0.043152 0.500000 0.0000000000 0.0000000000 0.5000000000 What am i doing wrong?
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vaspkit released /Binaries/vaspkit.1.5.1.linux.x64.tar.gz
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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... +---------------------------------------------------------------+...
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Aziz posted a comment on discussion VASPKIT Users
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... +---------------------------------------------------------------+ | >>> The Fermi Energy will be set to zero eV <<< | +---------------------------------------------------------------+ -->> (02)...
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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...
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Nandhini posted a comment on discussion VASPKIT Users
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 in advance
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Shahid Sattar posted a comment on discussion VASPKIT Users
Dear All, May I ask how one can add Brillouin zone along 3D band structure image? As it is shown in the gallery image attached (a, c) Thanks in advance, and thanks a lot for making vaspkit available to all users.
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Himanshu Sharma posted a comment on discussion VASPKIT Users
Got it. Thank you so much sir for all the suggestions and discussion.
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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....
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Sorry 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. I dont want to plot anything with this file. I need this file as an input file for further calculation. And I am still not able to produce this file with the help of vaspkit.
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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. I dont want to plot anything with this file. I need this file as an input file for further calculation. And I am still not able to produce this file with the help of vaspkit.
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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...
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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?
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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...
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Thanks for the suggestion but problem remainsas it is. Still getting same error.
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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...
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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 fermisurface.bxsf and I got the error about which I mentioned above.
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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...
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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 I generated the KPOINT file using 261 command and after that I did a vasp calculation. After that I used vaspkit again to generate FERMISURFACE using 262 command but I got an error. Error: No Bands Across Fermi Energy. Is it a semiconductor? Please help me out. Thanks in advance.
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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 I generated the KPOINT file using 261 command and after that I did a vasp calculation. After that I used vaspkit again to generate FERMISURFACE using 262 command but I got an error. Error: No Bands Across Fermi Energy. Is it a semiconductor? Please help me out. Thanks in advance.
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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 I generated the KPOINT file using 261 command and after that I did a vasp calculation. After that I used vaspkit again to generate FERMISURFACE using 262 command but I got an error. Error: No Bands Across Fermi Energy. Is it a semiconductor? Please help me out. Thanks in advance.
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P. V. Sreenivasa Reddy posted a comment on discussion VASPKIT Users
Hi, I am working on the topological materils. Is it can be used to visualize the 3D dirac cone nature except at Gamma point. In my case i am getting it along G-Z direction. I tried to view it but not comparale to full band structure. May am i need to change the KPOINTs file according to my direction dependent. Please give some suggestions. Thanking you.
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Juganta posted a comment on discussion VASPKIT Users
I have the same problem (I am getting error concerning gfortran compatibility). In...
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