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vasp5.4.1或vasp6.1.2 如何跟wannier 2.0以上版本对接 已有1人参与
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请问vasp5.4.1或vasp6.1.2 如何跟wannier 2.0以上版本编译，网上查到的是与vasp5.4.4对接的补丁文件。同样方法用到vasp6.1.2上，编译都过不了，vasp5.4.1能编译成功，但最后计算的时候， .wout 文件开头还是显示：Release: 1.2 24th Jan 2010 。 磁性的计算，不加soc时，projection里面不识别（u） （d）的符号。比如写： dxy （u，d） 就报错， 请问如何解决？ |
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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 The instructions at the above link seem to be somewhat out-of-date (as of 6/2019), since VASP upgraded its build system and now the makefile in the root directory does not include any of the flags that need to be changed.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楼2024-02-23 10:00:44