The data provided in this entry/package is given under the Creative Commons Attribution 4.0 International (CC-BY-4.0) license (see https://creativecommons.org/licenses/by/4.0/legalcode), except for some of the pseudopotentials for which license details are given below. In addition, all data from the Crystallography Open Database (COD) is in the public domain as stated on the COD home page (http://www.crystallography.net/cod/). Each pseudopotential family is given under a specific license. Each family contains a number of pseudopotentials, each uniquely identified with the MD5 checksum of its corresponding file. For each pseudopotential of the family, we list: the corresponding element, the md5 checksum of the pseudopotiential file, and the corresponding file names and AiiDA UUIDs under which the pseudopotential can be found in the database. ======================================================================================================================== GBRV pseudopotentials: LICENSE: GNU General Public License (version 3). https://www.gnu.org/licenses/gpl-3.0.en.html REFERENCE: K. F. Garrity, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, Comput. Mater. Sci. 81, 446 (2014). DOI: 10.1016/j.commatsci.2013.08.053 WEB: http://www.physics.rutgers.edu/gbrv ************************************************************************************************************** ELEMENT MD5-SUM FILENAME AiiDA-UUID Ag d66d668201baa78d5eb5b04ef7011058 ag_pbe_v1.4.uspp.F.UPF 34b2ee7e-59a3-4dfe-a8ea-0927b43a8886 ag_pbe_v1.4.uspp.F.UPF ea78c557-313b-48bb-b2ee-92ceddb47388 Br d3ffb7b29f6225aa16fe06858fb2a80b br_pbe_v1.4.uspp.F.UPF d0fe8e8f-9b6b-4c67-beea-b323f0527c41 br_pbe_v1.4.uspp.F.UPF e0f78690-c8f0-4c7b-866e-83422c84a405 C d1aef80898a10debaa0f26306b886e00 C_pbe_v1.2.uspp.F.UPF 72fe3756-e05b-43e4-9fac-e666300620a5 c_pbe_v1.2.uspp.F.UPF 3f03f29a-d46e-403c-8fad-56cc8f7af87c Ca 403a4c14b9e4d4dfdc3024c9a3812218 Ca_pbe_v1.uspp.F.UPF 11e61017-4e3d-4ab6-b0a9-bd76c187f51d ca_pbe_v1.uspp.F.UPF 75a8773c-4518-4be6-afcc-c72480a1ee54 Cl fc6f6913ecf08c9257cb748ef0700058 cl_pbe_v1.4.uspp.F.UPF 1ec89907-c8e9-43dd-b109-4a9267c6004e cl_pbe_v1.4.uspp.F.UPF afaff111-89b1-49e0-804e-0ff9de0304b0 Co 5f91765df6ddd3222702df6e7b74a16d Co_pbe_v1.2.uspp.F.UPF ce21c822-6b1c-4684-9764-2fc9d1b0b292 Co_pbe_v1.2.uspp.F.UPF e28f8a86-6068-470b-80ac-65707db2e5b6 Cr 0d52af634a40206e4dee301ad30da4bf cr_pbe_v1.5.uspp.F.UPF 8198e8c9-1b13-416b-8e45-8d19cf5faa72 cr_pbe_v1.5.uspp.F.UPF c883f3d2-80a5-4e70-96ae-b7d9601b2a5b Cu 6e991ff952a84172a2a52a1c1e996048 Cu_pbe_v1.2.uspp.F.UPF 9e3b11bd-05c4-4fa8-afd4-ed661a861de7 Cu_pbe_v1.2.uspp.F.UPF a9a4cd27-5883-4c75-aae7-27926840aff8 cu_pbe_v1.2.uspp.F.UPF 9536d93f-94f9-4284-9825-075a97548472 F 4c38b6a325caf53ec0e86aed9459de46 f_pbe_v1.4.uspp.F.UPF 133d2b58-4c3c-465d-8f9e-de633c59165e f_pbe_v1.4.uspp.F.UPF f2897687-2c64-4a99-b691-40cc21a0877a Hg 8f42caffe07f7fd9c0a564347f8c5498 Hg_pbe_v1.uspp.F.UPF d7b5f8ac-78b7-4ea6-b5d4-147a7e3d9b2c I 51366c2fb896752a147e77acbb9f6bcb I_pbe_v1.uspp.F.UPF 24ff195d-d34e-4a3f-8f14-2dcf94fc15b1 I_pbe_v1.uspp.F.UPF 7ccfa7ea-2969-45b8-8636-98486d4d8cb7 i_pbe_v1.uspp.F.UPF 4d800e06-e6bc-4fdd-881c-1638038a5aa3 Li e912e257baa3777c20ea3d68f190483c li_pbe_v1.4.uspp.F.UPF 08c2324b-0703-4dbd-a766-076eb507c406 li_pbe_v1.4.uspp.F.UPF 399a4c1a-2f2c-454b-b6d2-74fc7b4f8552 li_pbe_v1.4.uspp.F.UPF a9c557d6-01b6-406e-b36d-bf8355a0506a Mg 8ffbd8f729fef71095aac5bd8316fb1f mg_pbe_v1.4.uspp.F.UPF ef036a14-3544-43c8-bbe6-8d15b2e16cc2 Na 76a99c7e9422403d3e93cbc85ab7bccb Na_pbe_v1.uspp.F.UPF 28ad4ddf-6e51-4fe1-985c-d85aff616db1 na_pbe_v1.uspp.F.UPF 9e42a8c0-8807-40a1-a84f-e25b64e58968 Ni 1ee80287db30b12d2bc1f57a5b5d6409 ni_pbe_v1.4.uspp.F.UPF 6a303ae6-fe01-4c1f-8e3a-0a7b65e4eebf ni_pbe_v1.4.uspp.F.UPF e291fbca-6439-4acb-88b9-86cda392629f O 734c27235a0248c51dbae37a1fbe46ec O_pbe_v1.2.uspp.F.UPF 025e5a5d-5c75-4d8d-9f60-06e132691106 O_pbe_v1.2.uspp.F.UPF 21ed96b9-fdeb-4a38-a2f8-23840a874d07 o_pbe_v1.2.uspp.F.UPF c5af013f-6c61-4fdd-84b8-e9681bf3308b Os a3fb40a04f0c37c25c34bbc47164c9a8 Os_pbe_v1.2.uspp.F.UPF 9128ddb6-2c5a-489e-8fa7-229b0eb2f8a8 Pt f09d6de1a584b5a045c4fc126da2d0c4 pt_pbe_v1.4.uspp.F.UPF dff02562-22dd-4633-a0d3-37ee19a371b8 Re 85f993410f3e006da9d71c142b4ad953 Re_pbe_v1.2.uspp.F.UPF 207e6981-3dc7-4dcb-b554-de7e65f1609d re_pbe_v1.2.uspp.F.UPF bdaa5c0a-5dc9-4902-a3ff-e3f35820d10e S 2e30864c2a0cf3bb4a9e1f7a4cfc7cf0 S_pbe_v1.2.uspp.F.UPF 7354c5c4-4c8b-4d95-884e-22802b715036 S_pbe_v1.2.uspp.F.UPF 859dc1ea-3c00-4b31-876f-1a8114551b5b s_pbe_v1.2.uspp.F.UPF 0350d1d5-8e69-479e-82a6-530f77327904 Sb 9bc50dfb53373b713f5709b9110fe27f sb_pbe_v1.4.uspp.F.UPF 09f3b260-0d85-4acc-90ca-c81d0ed5d165 sb_pbe_v1.4.uspp.F.UPF 4375d700-8e04-4a61-8b0b-f3865fe2be61 Sc db30a2753ba66ef00f23801d899b7e7f Sc_pbe_v1.uspp.F.UPF 9fbffc92-283f-4921-9020-9184504d2c83 Sc_pbe_v1.uspp.F.UPF dcd3eb34-a245-4d5b-832a-5b5ff71e37bf Se 1b3568f3a8ae88f9a2a0ad0698632c85 Se_pbe_v1.uspp.F.UPF 3da176d3-2105-4e73-ac85-7ebf3e9a85d6 Se_pbe_v1.uspp.F.UPF d5e949e5-4536-4776-847a-843359457190 Sn 4cf58ce39ec5d5d420df3dd08604eb00 Sn_pbe_v1.uspp.F.UPF e26ec600-5f5d-4607-8ac2-320b1b8ea3bc Ta f8bbe9446314a3b8ea5d9f3e3836c939 Ta_pbe_v1.uspp.F.UPF 0bb01f9f-4947-4ef2-91f4-35175846db1f ta_pbe_v1.uspp.F.UPF 46399c9f-eca4-4beb-9d85-bbe7798e9efc Te c319670d6894cc26e93307826a071b75 Te_pbe_v1.uspp.F.UPF bd08b1a5-7a42-42ba-9ef6-01ebeac75edc Te_pbe_v1.uspp.F.UPF fd65ada0-27e4-4ba9-ab3e-a43b14618570 te_pbe_v1.uspp.F.UPF edd5c205-8939-4d9c-8696-b0ab0bc370a3 Ti 88a00a6731bd790ddea75d31a80cb452 ti_pbe_v1.4.uspp.F.UPF 17fc39a1-4eb2-4d0a-b340-0238d39d3c17 ti_pbe_v1.4.uspp.F.UPF 5dc7e02e-bd4e-46ab-b613-108334db4c50 V f3d00ac417565f5fd6449f790f2b64f9 V_pbe_v1.uspp.F.UPF 06fc106e-35b5-4469-91fe-9e64e6e00e4b V_pbe_v1.uspp.F.UPF 6f17d698-aa55-44d4-8baf-f60a79e2d826 W 9c083fa34c2a2ea0f02f1f893e16e1c8 W_pbe_v1.2.uspp.F.UPF b883244e-592c-40cd-8f41-e5fd0a19b4b0 w_pbe_v1.2.uspp.F.UPF 4d3a1338-8a69-4f76-9a78-5349e2f2dc11 Y 2cf71db95cafeb975fc457bd7f14888e Y_pbe_v1.uspp.F.UPF be1b4525-0ede-4c4c-9a9f-78800f93f3de Y_pbe_v1.uspp.F.UPF d9177686-60d2-45af-9d4e-7ab6f6be7916 y_pbe_v1.uspp.F.UPF 44617f10-02bc-403f-a887-1697df592f73 Zn df62231357ef9e81f77b2b3087fa5675 Zn_pbe_v1.uspp.F.UPF 91327ba7-e331-44b1-b876-e75e151db79e Zr 5db81b1e868ab7776c4564c113de050b Zr_pbe_v1.uspp.F.UPF e8623683-0729-4fa2-921e-d426893abdb6 Zr_pbe_v1.uspp.F.UPF efdbf710-e125-4fda-852c-bcbac8af3089 ======================================================================================================================== SG15 pseudopotentials: LICENSE: Creative Commons Attribution-ShareAlike 4.0 International License (CC BY-SA 4.0). https://creativecommons.org/licenses/by-sa/4.0/legalcode REFERENCE: M. Schlipf and F. Gygi, Comp. Phys. Comm. 196, 36 (2015). DOI: 10.1016/j.cpc.2015.05.011 WEB: http://www.quantum-simulation.org/potentials/sg15_oncv ************************************************************************************************************** ELEMENT MD5-SUM FILENAME AiiDA-UUID Au 6c7a10eed9e75ee9a26bc93e1ce09567 Au_ONCV_PBE-1.0.upf 1c8f65dc-d67e-46ba-a59f-e39bcdb706f8 Ba 77f30730067903d6b11ccba3a1a50403 Ba_ONCV_PBE-1.0.upf 04ba5755-75ae-47a7-a805-add7fc066367 Mo 4ad9145758a1d467f70cc26f028cba6c Mo_ONCV_PBE-1.0.upf 2efcaa93-39d2-45be-aa6b-9adbfae7ed17 Mo_ONCV_PBE-1.0.upf 74ce6faf-6029-4f16-845d-963f79eb31d5 Rb 00ae27bc773c884a1a740e62cfd81147 Rb_ONCV_PBE-1.0.upf 0f2c392d-46cd-4580-a2be-d1de9fbcc948 Rb_ONCV_PBE-1.0.upf 6d5cc8ee-f35c-4e53-ac63-d8b2112e1d14 Ru 7efb58048eec39574839a68990505e5e Ru_ONCV_PBE-1.0.upf 3490b698-2a8b-4c30-b354-4423ad6f442a ======================================================================================================================== Pslibrary 0.3.1 pseudopotentials: LICENSE: GNU General Public License (version 2 or later). https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html REFERENCE: E. Küçükbenli et al., arXiv:1404.3015. WEB: http://theossrv1.epfl.ch/Main/Pseudopotentials ************************************************************************************************************** ELEMENT MD5-SUM FILENAME AiiDA-UUID As 3483af87597fc5832232eebbe66725c2 As.pbe-n-rrkjus_psl.0.2.UPF 2ca2d1f0-a2ac-4fa3-909b-38b8612ce7ac B b4345a612e0782cca08559f453f3313f B.pbe-n-kjpaw_psl.0.1.UPF 130a4d56-c9d9-4f32-940b-3eb30d0065f7 B.pbe-n-kjpaw_psl.0.1.UPF 66fa6053-9210-4e23-ac6b-041556b9df4e B.pbe-n-kjpaw_psl.0.1.UPF 7aca8f24-e9d9-4ada-a24a-8133e0ec1610 Bi 5ece76ffcd90f3b2a72fb6c6f74d03dd Bi.pbe-dn-kjpaw_psl.0.2.2.UPF 67f4f264-53e1-4847-b57a-2580e4cdb2a0 Bi.pbe-dn-kjpaw_psl.0.2.2.UPF c68c4dba-1cf9-4591-82c8-a02e227d6ab9 Cd 8b202996c79e9401b29e2d7c4e322951 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF 1d1950a5-3c76-4e7b-a27a-c393c3bc8946 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF 7f7b40d0-862c-471d-a139-8830974ac6a6 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF ed93fe8b-cc47-4a36-a7e7-206abfb4e8a1 Fe c895e7e07496c092befa890eab98e685 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF 1bbf8ad1-e5d1-43df-ae26-40255dc87aa3 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF cb8b5106-6a45-4e50-868d-fd707753b17d Ga b547f126edbba45f8e57abe4d19e649f Ga.pbe-dn-rrkjus_psl.0.2.UPF 8d87db25-5fea-4730-b678-9db33eff7907 Ga.pbe-dn-rrkjus_psl.0.2.UPF f51b4743-83fa-48e5-96e3-fd5b563c6f65 H 36633979392af7100e6f6632747262d3 H.pbe-rrkjus_psl.0.1.UPF da8b5f5c-46ea-4d08-92f3-f086b643259a H.pbe-rrkjus_psl.0.1.UPF e15a6b3c-0d8c-4f5f-af11-de4e719bff73 Hf cd53870c22d59b44141e3e0108124c3e Hf.pbe-spn-rrkjus_psl.0.2.UPF da64812b-3109-437d-b5b9-4b347c2622bb Hf.pbe-spn-rrkjus_psl.0.2.UPF e46695f9-2371-4575-a5ed-fb8d70b78aa7 In b236236d7d320b3bac520569a9051741 In.pbe-dn-rrkjus_psl.0.2.2.UPF 73dc8047-c87b-408c-805c-585ec6a57c72 In.pbe-dn-rrkjus_psl.0.2.2.UPF 77027814-fc96-47b3-89ae-4e4b56dc872d In.pbe-dn-rrkjus_psl.0.2.2.UPF 9d9dc209-3f95-4b0f-8007-b26693080ae7 Mn 7eef95dd2aae66803482eea66ebeebf1 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF 63adadc6-6e97-4289-9616-2dfb907b742b Mn.pbe-spn-kjpaw_psl.0.3.1.UPF 678340b7-94a5-4445-8fb8-87ff2cb20db0 Nb fd633f4ec5eceac4323c8532a2a44bbb Nb.pbe-spn-kjpaw_psl.0.3.0.UPF 40c222cd-20a5-4c7b-a9f1-5f26a70d5973 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF a6e8358f-01c6-431c-a060-71390128ae28 Pb 3430a4e844b953b651517319381e3a28 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF 2fec52ee-1bb7-4235-8873-5508b7b0a9e8 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF 450f4189-70eb-428a-9160-3b4e72f4c4da Tl 546f948bb4edfc9c5ea35c5e881118c3 Tl.pbe-dn-rrkjus_psl.0.2.3.UPF f982ce20-e198-4b77-a0e0-c411b7c883a8 ======================================================================================================================== Pslibrary 1.0.0 pseudopotentials: LICENSE: GNU General Public License (version 2 or later). https://www.gnu.org/licenses/old-licenses/gpl-2.0.en.html REFERENCE: A. Dal Corso, Comput. Mater. Sci. 95, 337 (2014). DOI: 10.1016/j.commatsci.2014.07.043 WEB: http://www.quantum-espresso.org/pseudopotentials ************************************************************************************************************** ELEMENT MD5-SUM FILENAME AiiDA-UUID Al dd5adf945272da8132fc805c9e56c2d6 Al.pbe-n-kjpaw_psl.1.0.0.UPF 1fbc5eaf-fba9-4dfd-88f6-a2c48f5f8ef8 Al.pbe-n-kjpaw_psl.1.0.0.UPF 330b3a24-c12b-41dc-ab6d-17fbd205d87a Ge 77625b690120e98562384de5be973ccc Ge.pbe-dn-kjpaw_psl.1.0.0.UPF 130730ae-db1d-4975-96bd-8507c82767e1 K bbd9f08bab37f0408b328e3f92fd24ae K.pbe-spn-rrkjus_psl.1.0.0.UPF 90649dc2-fcd4-4563-8b64-99f55b3579ab P a30a65037a8e7d889d92c7fd4a73a494 P.pbe-n-rrkjus_psl.1.0.0.UPF 58b244dc-2655-4f7c-88e9-4b2f076059c6 P.pbe-n-rrkjus_psl.1.0.0.UPF 8be3610c-405d-4ebb-abec-fb03b5551190 Pd ea89d3e00be872097c4300495f51d8eb Pd.pbe-spn-kjpaw_psl.1.0.0.UPF 1996bbe7-7f2a-4d86-a6d1-6590b48afc5b Pd.pbe-spn-kjpaw_psl.1.0.0.UPF 4f8ea040-306c-4e32-a128-aadb9ce1bda6 Rh ceb12254454c5aaeede670f925ab9aba Rh.pbe-spn-kjpaw_psl.1.0.0.UPF 2890c1a4-73bc-455b-b5d0-019ad217f976 Rh.pbe-spn-kjpaw_psl.1.0.0.UPF c5577537-8fbb-48db-8018-b166a3855893 Si d928fff27e2cf23ab01de9cd48acd62a Si.pbe-n-rrkjus_psl.1.0.0.UPF 4ba093be-978e-4c61-bbb1-b0f58790be15 Si.pbe-n-rrkjus_psl.1.0.0.UPF 4c877354-7ab9-452f-a81c-00f4db2ca0a1 Sr df95d8ab5d189579341928a72a372c9b Sr.pbe-spn-rrkjus_psl.1.0.0.UPF d5dc663e-5aac-46da-926f-a85720ccd60d Sr.pbe-spn-rrkjus_psl.1.0.0.UPF df47d2e1-9d93-4e92-9bec-c681ccb8badb ======================================================================================================================== Rare-earths Wentzcovitch pseudopotentials: LICENSE: GNU General Public License (version 3). https://www.gnu.org/licenses/gpl-3.0.en.html REFERENCE: M. Topsakal and R. M. Wentzcovitch, Comput. Mater. Sci. 95, 263 (2014). DOI: 10.1016/j.commatsci.2014.07.030 WEB: http://www.vlab.msi.umn.edu/resources/repaw/index.shtml ************************************************************************************************************** ELEMENT MD5-SUM FILENAME AiiDA-UUID Ce c46c5ce91c1b1c29a1e5d4b97f9db5f7 Ce.GGA-PBE-paw-v1.0.UPF 4ac11846-41df-4ea0-877f-f5eb53951cbf Dy aaa222e85efa51d78e19b07c890454ab Dy.GGA-PBE-paw-v1.0.UPF 9a9e71fc-a38f-4d9a-b9b0-d2e4280c1654 Er b08ffd41d90ff95dc07468a56b1546b7 Er.GGA-PBE-paw-v1.0.UPF 29a5fe9c-235a-4817-9994-e321ad4ec6e9 Er.GGA-PBE-paw-v1.0.UPF ce70d0e1-4ae6-41fd-9f58-7b8337392e62 Eu 2f98cd20d76ba534504868fe92c99950 Eu.GGA-PBE-paw-v1.0.UPF 0942d62d-c30b-40cb-803e-2d25e1f86341 Eu.GGA-PBE-paw-v1.0.UPF 8f5faac4-aaab-4277-957a-ea1cca2592e4 Ho 180317b7bae2d95653b620b8c21968ce Ho.GGA-PBE-paw-v1.0.UPF 377fe06f-7f70-4b59-8b69-02fee08e81ae Ho.GGA-PBE-paw-v1.0.UPF ee03c52f-82fc-4772-a691-5e96e9842c24 La 9bc570786a79c122988210fab848eb7f La.GGA-PBE-paw-v1.0.UPF aac20c59-1cb2-41e0-a775-dd1cb5e96568 La.GGA-PBE-paw-v1.0.UPF d26ee52e-d370-4a3a-be28-89f84c4b0a2a Lu cc59902dbb0747cc98260d4f1c8f461e Lu.GGA-PBE-paw-v1.0.UPF 7ead357e-6da3-4be3-adb8-e46f3eab2788 Nd 6ed08d5e4060cc1ad99b3d24ba8e637d Nd.GGA-PBE-paw-v1.0.UPF 43301a10-7dbb-4c4a-9dbf-82aa148da911 Nd.GGA-PBE-paw-v1.0.UPF c44cac1b-cf58-4950-be7c-3b34840d652b Pr 8bd2f9d65236044fbf839895b9bd72c8 Pr.GGA-PBE-paw-v1.0.UPF 860b3053-682f-446b-b27d-a84833615578 Pr.GGA-PBE-paw-v1.0.UPF fdd1de9b-e5b9-416a-bb38-1e73531fd25d Sm 3ddcafad514a6ea7d14a52e8ca30603a Sm.GGA-PBE-paw-v1.0.UPF 5f9dd282-c312-4442-af4e-f8f577bb284d Sm.GGA-PBE-paw-v1.0.UPF fbfd8fae-4274-46d7-bf9e-3e959f077567 Tb 37cc37188d4ce4bd414f4b03d8f3cab6 Tb.GGA-PBE-paw-v1.0.UPF 143985cb-90e6-4d11-950e-abed6926823e Tb.GGA-PBE-paw-v1.0.UPF 37d03867-77de-4d40-a591-3c9f668e753a Tm 5bf2bc9b2000dc366ce20ce5239c3999 Tm.GGA-PBE-paw-v1.0.UPF 1bfd4c2e-51fa-4595-b360-28120f845a55 Tm.GGA-PBE-paw-v1.0.UPF ada0ed8b-043d-4882-b626-bc672109dcc0 Yb c46ad346ad0f6b1727467da500789f7b Yb.GGA-PBE-paw-v1.0.UPF 45f14d94-6702-4450-b99f-145e6aadc50c Yb.GGA-PBE-paw-v1.0.UPF 9fa7dd47-eaa7-4365-9c3d-bb697120579d