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Merge branch 'master' of github.com:SSCHAcode/python-sscha
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UserGuide/start.rst

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@@ -675,7 +675,7 @@ If you are familiar with the quantum espresso input files, you should recognize
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Remember, the parameters setted here are just for fun, remember to run appropriate convergence check of the kmesh, smearing and basis set cutoffs before running the SSCHA code.
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Keep also in mind that this input file refers to the supercell, and the kpts variable can be properly rescaled if the supercell is increased.
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All the rest of the code remains the same (but here we do not compote harmonic phonons, which can be done more efficiently within the Quantum ESPRESSO).
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All the rest of the code remains the same (but here we do not compute harmonic phonons, which can be done more efficiently within the Quantum ESPRESSO).
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Instead, we take the result obtained with EMT in the previous sections, and try to relax the free energy with a fully ab-initio approach.
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The complete code is inside Examples/sscha_and_dft/nvt_local.py
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# Let us define the cluster
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import sscha.Cluster
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cluster = sscha.Custer.Cluster(hosthame = 'daint', pwd = None) # Put the password in pwd if needed
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cluster = sscha.Cluster.Cluster(hostname = 'daint', pwd = None) # Put the password in pwd if needed
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# Configure the submission strategy
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cluster.account_name = 's1073' # Name of the account on which to subtract nodes
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"""
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# Now, what is the command to run quantum espresso on the cluster?
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cluster.binary = pw.x -npool NPOOL -i PREFIX.pwi > PREFIX.pwo"
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cluster.binary = "pw.x -npool NPOOL -i PREFIX.pwi > PREFIX.pwo"
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# NOTE that NPOOL will be replaced automatically with the cluster.n_pool variable
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