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aerbaundefined

You're welcome! 😛

One-electron Properties
CrystalSupportundefined

test test test

Single Point Calculations
dmitoliundefined

Welcome to the official forum for CRYSTAL software users! This is a space to share knowledge, find support, and connect with others interested in solid-state simulations. To maintain a productive and respectful environment, we ask all members to adhere to the following rules:

1. Be Respectful and Professional 🤝

Treat all members with courtesy and respect. 🌟
Avoid using offensive, discriminatory, or inflammatory language. 🚫
Critique ideas, not people. 💡

2. Stay On-Topic 🎯

Ensure your posts are relevant to CRYSTAL software, solid-state simulations, or related topics.
Avoid spamming, advertising, or self-promotion unrelated to the forum’s purpose. 🚷

3. Use Clear and Specific Titles 🖋️

Summarize your question or discussion topic in the post title.
Avoid vague titles like "Help needed" or "Question." 🤔

4. Provide Context and Details 🛠️

When asking for support, include:
A clear description of the issue.
Relevant input/output files or error messages (as text or attachments, not screenshots). 📄
Your system configuration and code version (i.e., CRY23-MPP, CRY17,...).
Avoid posting confidential or sensitive data. 🔒

5. Avoid Duplicate Posts 🔍

Use the search function to check if your question has already been answered. 🤓
If a similar thread exists, contribute to it instead of starting a new one. 🧵

6. Follow Technical Posting Guidelines 💻

Use code blocks or formatting tools for any code and error message. 📑
Ensure attachments are in accepted formats (.d12, .d3, .out., .outp, .dat, .png, .jpg, .txt).

7. No Unauthorized Sharing of Software or Licenses 🔑

Do not share CRYSTAL software or any other proprietary content.
Discussions about bypassing licensing restrictions are strictly prohibited. 🚫

8. Moderation and Reporting 🛡️

Moderators reserve the right to edit, move, or delete posts that violate these rules.
If you see inappropriate content, report it. 📢

9. Keep the Community Inclusive 🌍

Encourage and support new users. 👋
Avoid gatekeeping or discouraging questions from beginners. 🐣

10. Follow Legal and Ethical Guidelines ⚖️

Ensure your contributions comply with copyright laws and ethical standards. 📜
Cite sources where applicable. 🔗

Community and Events
GiacomoAmbrogioundefined

The CRYSTAL code will have a dedicated full day at the upcoming Graduate School on Electronic Structure Theory at STFC Daresbury Laboratory, taking place 24–28 February 2025!

This event is a great opportunity to:

Dive deep into the fundamentals of electronic structure theory. Gain hands-on experience with CRYSTAL, alongside other leading software packages like CASTEP and QUESTAAL. Learn both command-line and ASE (python based) interfaces. Connect with peers and experts in the field.

Whether you're a doctoral researcher, postdoc, or someone looking to enhance your expertise in electronic structure codes, the dedicated CRYSTAL day offers a valuable opportunity to develop a solid understanding of the code's features, gain practical experience, and understand how it fits into the broader landscape of computational tools.

Event Details
📆 Dates: 24-28 February 2025
⏲ Application deadline: 19 January 2025.
📌 Venue: Science and Technology Facilities Council, Daresbury Laboratory, UK.
🔗 Apply Now: https://ccp9.ac.uk/graduate_school_2025/

Take advantage of this opportunity to expand your knowledge and experience with the CRYSTAL code in a collaborative and dynamic environment. We look forward to seeing you there!

Community and Events

  • Seek assistance, discuss troubleshooting tips for any technical problems you encounter and report bugs

    Installation and Configuration
    Running CRYSTAL in Parallel
    Bug Reports
    0 Topics
    0 Posts
    No new posts.

  • Discuss features, updates, and general use of the CRYSTAL software

    Single Point Calculations
    Geometry Optimisation
    Lattice Dynamics
    SOC and SCDFT
    Strain Calculations
    Response Properties
    General Questions
    1 Topics
    1 Posts
    CrystalSupportundefined

    test test test

  • Discuss computational options, issues, and general use of PROPERTIES software

    One-electron Properties
    TOPOND
    General Questions
    1 Topics
    2 Posts
    aerbaundefined

    You're welcome! 😛

  • Discuss tools and techniques for visualizing simulated data

    CRYSPLOT
    MOLDRAW
    CRYSTALClear
    Jmol/JSmol
    Others
    0 Topics
    0 Posts
    No new posts.

  • Communications for the community and updates on schools, workshops, and conferences

    2 Topics
    2 Posts
    dmitoliundefined

    Welcome to the official forum for CRYSTAL software users! This is a space to share knowledge, find support, and connect with others interested in solid-state simulations. To maintain a productive and respectful environment, we ask all members to adhere to the following rules:

    1. Be Respectful and Professional 🤝

    Treat all members with courtesy and respect. 🌟
    Avoid using offensive, discriminatory, or inflammatory language. 🚫
    Critique ideas, not people. 💡

    2. Stay On-Topic 🎯

    Ensure your posts are relevant to CRYSTAL software, solid-state simulations, or related topics.
    Avoid spamming, advertising, or self-promotion unrelated to the forum’s purpose. 🚷

    3. Use Clear and Specific Titles 🖋️

    Summarize your question or discussion topic in the post title.
    Avoid vague titles like "Help needed" or "Question." 🤔

    4. Provide Context and Details 🛠️

    When asking for support, include:
    A clear description of the issue.
    Relevant input/output files or error messages (as text or attachments, not screenshots). 📄
    Your system configuration and code version (i.e., CRY23-MPP, CRY17,...).
    Avoid posting confidential or sensitive data. 🔒

    5. Avoid Duplicate Posts 🔍

    Use the search function to check if your question has already been answered. 🤓
    If a similar thread exists, contribute to it instead of starting a new one. 🧵

    6. Follow Technical Posting Guidelines 💻

    Use code blocks or formatting tools for any code and error message. 📑
    Ensure attachments are in accepted formats (.d12, .d3, .out., .outp, .dat, .png, .jpg, .txt).

    7. No Unauthorized Sharing of Software or Licenses 🔑

    Do not share CRYSTAL software or any other proprietary content.
    Discussions about bypassing licensing restrictions are strictly prohibited. 🚫

    8. Moderation and Reporting 🛡️

    Moderators reserve the right to edit, move, or delete posts that violate these rules.
    If you see inappropriate content, report it. 📢

    9. Keep the Community Inclusive 🌍

    Encourage and support new users. 👋
    Avoid gatekeeping or discouraging questions from beginners. 🐣

    10. Follow Legal and Ethical Guidelines ⚖️

    Ensure your contributions comply with copyright laws and ethical standards. 📜
    Cite sources where applicable. 🔗

Suggested Topics
GiacomoAmbrogioundefined

The CRYSTAL code will have a dedicated full day at the upcoming Graduate School on Electronic Structure Theory at STFC Daresbury Laboratory, taking place 24–28 February 2025!

This event is a great opportunity to:

Dive deep into the fundamentals of electronic structure theory. Gain hands-on experience with CRYSTAL, alongside other leading software packages like CASTEP and QUESTAAL. Learn both command-line and ASE (python based) interfaces. Connect with peers and experts in the field.

Whether you're a doctoral researcher, postdoc, or someone looking to enhance your expertise in electronic structure codes, the dedicated CRYSTAL day offers a valuable opportunity to develop a solid understanding of the code's features, gain practical experience, and understand how it fits into the broader landscape of computational tools.

Event Details
📆 Dates: 24-28 February 2025
⏲ Application deadline: 19 January 2025.
📌 Venue: Science and Technology Facilities Council, Daresbury Laboratory, UK.
🔗 Apply Now: https://ccp9.ac.uk/graduate_school_2025/

Take advantage of this opportunity to expand your knowledge and experience with the CRYSTAL code in a collaborative and dynamic environment. We look forward to seeing you there!

Community and Events
dmitoliundefined

Welcome to the official forum for CRYSTAL software users! This is a space to share knowledge, find support, and connect with others interested in solid-state simulations. To maintain a productive and respectful environment, we ask all members to adhere to the following rules:

1. Be Respectful and Professional 🤝

Treat all members with courtesy and respect. 🌟
Avoid using offensive, discriminatory, or inflammatory language. 🚫
Critique ideas, not people. 💡

2. Stay On-Topic 🎯

Ensure your posts are relevant to CRYSTAL software, solid-state simulations, or related topics.
Avoid spamming, advertising, or self-promotion unrelated to the forum’s purpose. 🚷

3. Use Clear and Specific Titles 🖋️

Summarize your question or discussion topic in the post title.
Avoid vague titles like "Help needed" or "Question." 🤔

4. Provide Context and Details 🛠️

When asking for support, include:
A clear description of the issue.
Relevant input/output files or error messages (as text or attachments, not screenshots). 📄
Your system configuration and code version (i.e., CRY23-MPP, CRY17,...).
Avoid posting confidential or sensitive data. 🔒

5. Avoid Duplicate Posts 🔍

Use the search function to check if your question has already been answered. 🤓
If a similar thread exists, contribute to it instead of starting a new one. 🧵

6. Follow Technical Posting Guidelines 💻

Use code blocks or formatting tools for any code and error message. 📑
Ensure attachments are in accepted formats (.d12, .d3, .out., .outp, .dat, .png, .jpg, .txt).

7. No Unauthorized Sharing of Software or Licenses 🔑

Do not share CRYSTAL software or any other proprietary content.
Discussions about bypassing licensing restrictions are strictly prohibited. 🚫

8. Moderation and Reporting 🛡️

Moderators reserve the right to edit, move, or delete posts that violate these rules.
If you see inappropriate content, report it. 📢

9. Keep the Community Inclusive 🌍

Encourage and support new users. 👋
Avoid gatekeeping or discouraging questions from beginners. 🐣

10. Follow Legal and Ethical Guidelines ⚖️

Ensure your contributions comply with copyright laws and ethical standards. 📜
Cite sources where applicable. 🔗

Community and Events

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