Re: [Wien] error in 2X2X2 supercel MgO following guide

Most likely, you distorted case.struct. This file is POSITION sensitive, i.e. when you change Mg to  Mg1, you MUST NOT use insertion mode, but replace. Am 02.05.2024 um 14:21 schrieb 夏宇阳: Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the

Re: [Wien] error in 2X2X2 supercel MgO following guide

02.05.2024 16:21, 夏宇阳 wrote: When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read ... How can i fix it? You do not give details: you pressed x nn

Re: [Wien] error in 2X2X2 supercel MgO following guide

The error looks similar to the error when i do LDA scf before. - 原始邮件 - 发件人: "夏宇阳" 收件人: "wien" 发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35 主题: error in 2X2X2 supercel MgO following guide Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first

[Wien] error in 2X2X2 supercel MgO following guide

Dear all, When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read Error termination. Backtrace: #0 0xb3c5d623960 in ??? #1 0xb3c5d6244d9 in ??? #2