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Update test_files lobster
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LOBSTER v3.2.0 (g++ 5.4.0)
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Copyright (C) 2019 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
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All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
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starting on host mb-sab021.cism.ucl.ac.be on 2019-09-23 at 23:33:12 CEST using 8 threads
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detecting used PAW program... VASP
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initializing PW system...
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initializing Augmentations...
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recommended basis functions:
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K 3p 3s 4s
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O 2p 2s
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Sn 4d 5p 5s
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initializing LCAO system...
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setting up local basis functions...
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K (pbeVaspFit2015) 3s 4s 3p_y 3p_z 3p_x
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O (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x
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Sn (pbeVaspFit2015) 5s 5p_y 5p_z 5p_x 4d_xy 4d_yz 4d_z^2 4d_xz 4d_x^2-y^2
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INFO: There are more PAW bands than local basis functions available.
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INFO: To prevent trouble in orthonormalization and Hamiltonian reconstruction
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INFO: the PAW bands from 81 and upwards will be ignored.
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setting up CO interactions... found 520 interactions.
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projecting...
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0% 10 20 30 40 50 60 70 80 90 100%
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|----|----|----|----|----|----|----|----|----|----|
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***************************************************
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WARNING: Cannot use the tetrahedron method for k-space integration and must fall
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WARNING: back to Gaussian smearing which can take significantly longer. Make
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WARNING: sure to use the tetrahedron method whenever applicable.
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calculating overlaps...
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post-processing projection...
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saving projection to projectionData.lobster...
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spillings for spin channel 1
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abs. total spilling: 6.31%
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abs. charge spilling: 0.80%
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spillings for spin channel 2
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abs. total spilling: 6.31%
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abs. charge spilling: 0.80%
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calculating pDOS... using Gaussian smearing integration (sigma=0.05eV)
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writing DOSCAR.lobster...
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writing COOPCAR.lobster and ICOOPLIST.lobster...
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calculating pCOHPs... using Gaussian smearing integration (sigma=0.05eV)
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writing COHPCAR.lobster and ICOHPLIST.lobster...
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writing CHARGE.lobster and GROSSPOP.lobster...
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finished in 0 h 1 min 52 s 432 ms of wall time
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0 h 6 min 29 s 470 ms of user time
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0 h 0 min 27 s 910 ms of sys time
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COHPstartEnergy -15.0
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COHPendEnergy 5.0
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basisSet pbeVaspFit2015
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cohpGenerator from 0.1 to 6.0 orbitalwise
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gaussianSmearingWidth 0.05
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saveProjectionToFile
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basisfunctions K 3p 3s 4s
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basisfunctions Sn 4d 5p 5s
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basisfunctions O 2p 2s
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