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【分享】Reduce memory usage
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文章来源：http://blog.sina.com.cn/s/blog_5f15ead20100eiyv.html There are a few measures you can take to reduce the memory usage: 1. if you are using pools, reduce the number of pools, it requires more communication between nodes, but reduces the memory usage. 2. if you are using norm-conserving pseudopotentials try ultrasoft or PAW instead; more in general try to do more accurate test on convergence with respect to wfc and rho cutoff 3. if you have a slab geometry you may still have good results reducing the amount of vacuum (you'll have to test the convergence wrt the amount of vacuum) 4. if you are using a computation cluster, run the code on more processors 5. if you are using a PC, buy more RAM 6. us cg instead of david diagonalization, but only as a last measure |
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