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[求助]
vasp5.4.1或vasp6.1.2 如何跟wannier 2.0以上版本對(duì)接 已有1人參與
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請(qǐng)問(wèn)vasp5.4.1或vasp6.1.2 如何跟wannier 2.0以上版本編譯，網(wǎng)上查到的是與vasp5.4.4對(duì)接的補(bǔ)丁文件。同樣方法用到vasp6.1.2上，編譯都過(guò)不了，vasp5.4.1能編譯成功，但最后計(jì)算的時(shí)候， .wout 文件開(kāi)頭還是顯示：Release: 1.2 24th Jan 2010 。 磁性的計(jì)算，不加soc時(shí)，projection里面不識(shí)別（u） （d）的符號(hào)。比如寫(xiě)： dxy （u，d） 就報(bào)錯(cuò)， 請(qǐng)問(wèn)如何解決？ |
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Compiling VASP 5.4 with Wannier90 VASP has to be compiled with reference to the library file libwannier.a. The instructions on the vasp website can be found at https://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90. The instructions at the above link seem to be somewhat out-of-date (as of 6/2019), since VASP upgraded its build system and now the makefile in the root directory does not include any of the flags that need to be changed. Instead do the following: First copy the relevant make.include file to the root directory. In our case, we have $ cp arch/makefile.include.linux_intel ./makefile.include Edit this makefile.include file to change: CPP_OPTIONS = ... ... -Duse_shmem to CPP_OPTIONS = ... ... -Duse_shmem\ -DVASP2WANNIER90v2 and LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) to LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) LLIBS += /<path-to-wannier90-2.1>/libwannier.a where <path-to-wannier90-2.1> is the full directory to Wannier90 that was built. Now build VASP: $ make all The last step will take a while, but that includes everything that needs to be done. |
2樓2024-02-23 10:00:44
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