materialscloud.org materialscloud.org

materialscloud.org

Materials Cloud

The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation.

http://www.materialscloud.org/

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CONTACTS AT MATERIALSCLOUD.ORG

Nicola Marzari

EPFL S●●●●●● THEOS

Lau●●●nne , 1015

CH

41.2●●●●1129
ni●●●●●●●●●●●●@epfl.ch

View this contact

Nicola Marzari

EPFL S●●●●●● THEOS

Lau●●●nne , 1015

CH

41.2●●●●1129
ni●●●●●●●●●●●●@epfl.ch

View this contact

Nicola Marzari

EPFL S●●●●●● THEOS

Lau●●●nne , 1015

CH

41.2●●●●1129
ni●●●●●●●●●●●●@epfl.ch

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PAGE TITLE
Materials Cloud | materialscloud.org Reviews
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The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation.
<META>
KEYWORDS
1 gbrv 1 2 us
2 gbrv 1 4 us
3 gbrv 1 5 us
4 goedecker
5 theos
6 re wentzcovitch
7 cutoffs table
8 pseudos
9 about the sssp
10 to br
CONTENT
Page content here
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PAGE
gbrv 1 2 us,gbrv 1 4 us,gbrv 1 5 us,goedecker,theos,re wentzcovitch,cutoffs table,pseudos,about the sssp,to br,electronic band structures,equations of state,downloads
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Materials Cloud | materialscloud.org Reviews

https://materialscloud.org

The National Centres of Competence in Research (NCCR) are a research instrument of the Swiss National Science Foundation.

INTERNAL PAGES

materialscloud.org materialscloud.org
1

Standard Solid State Pseudopotentials

https://www.materialscloud.org/eos.html

Standard Solid State Pseudopotentials (SSSP). We show here the equations of state and the fit with the Birch-Murnaghan equation which have been used to calculated the Delta. The calculations have been performed at full converged cutoffs with a k-point mesh of 20x20x20 and a Marzari-Vanderbilt smearing of 0.002 Ry (up to 0.02 Ry for some calculations difficult to converge). Pslib1.0.0 US. Pslib1.0.0 PAW. Pslib0.3.1 US. Pslib0.3.1 PAW. Pslib1.0.0 US. Pslib1.0.0 PAW. Pslib0.3.1 US. Pslib0.3.1 PAW. Pslib1&#4...

2

Standard Solid State Pseudopotentials

https://www.materialscloud.org/oxides.html

Standard Solid State Pseudopotentials (SSSP). The elemental structures are the first step in the verification ladder. We show here the convergence pattern of more realistic structures, i.e. oxides, and the effect that valence has on the convergence. This is work in progress! Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),. Eacutecole Polytechnique F&eacuted&eacuterale de Lausanne, CH 1015, Lausanne, Switzerland.

3

Standard Solid State Pseudopotentials

https://www.materialscloud.org/about_sssp.html

Standard Solid State Pseudopotentials (SSSP). The two libraries (SSSP Accuracy and SSSP Efficiency, lower and upper triangle, respectively) cover for each element either the best in class (among many libraries, or generated by us), or occasionally allow for a compromise (either expensive and accurate, or less expensive and a bit less accurate). The convergence pattern of each element includes for each of the considered family (represented by a color):. The total number of electrons in the valence, Z;.

4

Standard Solid State Pseudopotentials

https://www.materialscloud.org/downloads.html

Standard Solid State Pseudopotentials (SSSP). PBE pseudopotential collection;. PBESOL pseudopotential collection;. Wave function cutoffs table. PBE pseudopotential collection;. PBESOL pseudopotential collection;. Wave function cutoffs table. Scripts and results (we are currently preparing some of these files):. Collection of the input structures used for the tests. Pseudo test loop.py. Script to submit the tests. Convergence pattern plot.py. QR code of the SSSP:.

5

Standard Solid State Pseudopotentials

https://www.materialscloud.org/duals.html

Standard Solid State Pseudopotentials (SSSP). Effects of the dual on convergence. We investigate here the convergence patterns for selected elements at different duals:. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL),. Eacutecole Polytechnique F&eacuted&eacuterale de Lausanne, CH 1015, Lausanne, Switzerland.

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