Test of Libxc Functionals

Introduction

This page enlists the result of a test for all available functionals in the libxc library. The test is performed on a simple example for bcc iron. These results should give an idea of what functional is expected to work. Some of the functionals are more stable than others. Here, the fact that a functional is listed as not working does not mean that it could not give reasonable results for other compounds.

  • Legend
stable combination
combination not working yet
currently unphysical result
ground-state does not converge

Functionals: Test for spin-unpolarized calculations

XC_LDA_X XC_LDA_X_2D XC_GGA_X_PBE XC_GGA_X_PBE_R XC_GGA_X_B86 XC_GGA_X_B86_R XC_GGA_X_B86_MGC XC_GGA_X_B88 XC_GGA_X_G96 XC_GGA_X_PW86 XC_GGA_X_PW91 XC_GGA_X_OPTX XC_GGA_X_DK87_R1 XC_GGA_X_DK87_R2 XC_GGA_X_LG93 XC_GGA_X_FT97_A XC_GGA_X_FT97_B XC_GGA_X_PBE_SOL XC_GGA_X_RPBE XC_GGA_X_WC XC_GGA_X_mPW91 XC_GGA_X_AM05 XC_GGA_X_PBEA XC_GGA_X_MPBE XC_GGA_X_XPBE XC_GGA_X_2D_B86_MGC XC_GGA_X_BAYESIAN XC_GGA_X_PBE_JSJR XC_MGGA_X_LTA XC_MGGA_X_TPSS XC_MGGA_X_M06L XC_MGGA_X_GVT4 XC_MGGA_X_TAU_HCTH XC_MGGA_X_BR89 XC_MGGA_X_BJ06 XC_MGGA_X_TB09
XC_LDA_C_WIGNER -1269.69515026|26 -1394.69368406|33 14684999.5993|6 -1273.05825438|20 14713870.5041|6 14871559.8009|6 -1273.22793101|23 19234641.9193|6 2979523170.28|6 -1273.33127383|23 -1273.17636497|24 -1273.40274644|23 -1273.20501572|35 -1273.20544750|34 -1273.07266107|26 19270982.1418|6 19888759.3756|6 NaN|7 -1273.10840551|18 -1272.54657358|26 14935305.3915|6 -1270.00077672|40 -1272.78426660|23 -1272.99085728|19 -1273.14743161|19 120851994.586|6 -1272.65699752|21 14116709.5966|6
XC_LDA_C_RPA -1270.62665845|24 -1395.69248844|32 -1273.86685461|22 -1273.99135163|22 -1273.89315513|18 -1274.13855008|19 15010173.4129|7 -1274.13363107|30 2954665702.52|62 -1274.26430343|23 -1274.10952030|18 -1274.33654765|23 22642319.7752|7 21548563.9180|7 -1274.00586112|25 -1273.73126219|27 -1274.13299580|38 -1272.53480582|23 -1274.04146731|25 -1273.47946339|20 -1274.37403638|19 -1270.93242972|39 -1273.71718911|20 -1273.92393940|18 -1274.08057713|17 -1399.04287580|35 -1273.58986010|23 -1272.93401105|19
XC_LDA_C_HL -1270.51379470|25 -1395.57025108|33 14758437.6120|7 14881925.8295|6 -1273.78012359|21 14945116.4898|6 14994531.3072|6 19308246.8934|7 2955179234.79|62 -1274.15129116|25 -1273.99648222|25 -1274.22350440|23 22626596.7874|6 21532851.9120|6 -1273.89277221|24 19344545.0202|6 19962524.4289|6 13942466.3814|6 -1273.92842514|18 14437904.0650|6 15008751.6960|6 -1270.81955855|42 -1273.60419697|19 -1273.81087628|18 -1273.96751000|19 -1398.92046972|36 -1273.47685253|20 -1272.82105417|24
XC_LDA_C_GL -1271.06337823|25 -1396.14959958|35 14799466.1406|7 14922992.1221|6 -1274.33051702|22 14986197.8800|6 -1274.59850025|21 19349358.5853|7 2954295828.72|62 -1274.70164109|25 -1274.54695682|25 -1274.77414872|18 22667597.6607|6 21573859.6239|6 -1274.44324154|23 19385650.8159|6 20003787.3452|6 13983253.4411|6 -1274.47891121|21 14478850.3924|6 15049828.6171|6 -1271.36930940|38 -1274.15452187|19 -1274.36125752|19 -1274.51792928|16 -1399.50114216|34 -1274.02716420|19 -1273.37123342|19
XC_LDA_C_XALPHA -1294.24161279|200 -1355.92262572|19 21541540.3976|6 -1297.65509901|28 21572088.8937|6 21738599.7671|6 -1297.82679300|28 26157817.6575|6 2935309304.33|6 -1297.92619422|32 -1297.77503057|32 -1298.02060650|30 -1297.80159196|41 -1297.80196947|43 -1297.66667828|34 26192658.9270|6 26845002.3843|6 20680342.1273|6 -1297.70610541|31 -1297.13551841|25 21803373.4826|6 -1294.55289190|31 -1297.37637730|29 -1297.58636646|28 -1297.74528650|29 131630466.453|6 -1297.24728935|28 20941466.0545|6
XC_LDA_C_VWN -1270.56153862|21 -1395.63181381|29 -1273.80192444|20 -1273.92638765|23 -1273.82823354|21 -1274.07363634|18 15009791.5849|7 -1274.06874444|22 2954599698.69|62 -1274.19934543|27 -1274.04458844|20 -1274.27178273|25 22641805.2254|7 21548051.6128|7 -1273.94086158|21 -1273.66631538|25 -1274.06805229|29 -1272.46988854|20 -1273.97655423|20 -1273.41453483|19 -1274.30911903|16 -1270.86741491|31 -1273.65231822|19 -1273.85889660|20 -1274.01561112|22 -1398.98241972|38 -1273.52490657|21 -1272.86909055|19
XC_LDA_C_VWN_RPA -1271.10304569|27 -1396.17773430|35 -1274.34350855|18 -1274.46811070|19 -1274.36984081|18 -1274.61527799|21 -1274.63780068|20 -1274.61035911|33 2954559438.02|62 -1274.74096788|29 -1274.58624246|18 -1274.81341651|24 -1274.61473547|31 -1274.61515366|36 -1274.48253249|21 -1274.20795529|29 -1274.60968211|32 -1273.01144559|21 -1274.51819477|21 -1273.95613999|23 -1274.85076167|18 -1271.40889888|36 -1274.19389227|18 -1274.40058555|20 -1274.55729400|23 -1399.52871704|36 -1274.06654255|20 -1273.41064551|18
XC_LDA_C_PZ -1270.54755169|32 -1395.61741300|32 14774207.5425|7 14897705.7117|6 -1273.81410631|20 14960902.3012|6 15010319.0944|6 19324074.7528|7 2954521525.88|62 -1274.18526490|23 -1274.03051059|23 -1274.25766926|23 22642366.3611|6 21548623.6237|6 -1273.92671968|22 19360359.5232|6 19978416.1390|6 13958139.2354|6 -1273.96250650|20 14453625.2679|6 15024535.7934|6 -1270.85334916|37 -1273.63819553|20 -1273.84485762|20 -1274.00152810|20 -1398.96795381|39 -1273.51082387|19 -1272.85502210|18
XC_LDA_C_PZ_MOD -1270.54794448|32 -1395.61781322|31 14774126.4363|6 -1273.91268656|22 14803010.6420|6 14960904.1676|6 -1274.08238832|23 19323989.0897|6 2978430004.13|6 -1274.18562057|23 -1274.03086330|23 -1274.25802571|23 -1274.05941207|37 -1274.05981730|30 -1273.92711353|22 19360361.3474|6 19978417.9255|6 13958141.1370|6 -1273.96290639|22 -1273.40083715|25 15024537.6424|6 -1270.85373215|36 -1273.63856111|18 -1273.84530643|20 -1274.00191103|21 121003272.494|6 -1273.51120243|20 14205534.0578|6
XC_LDA_C_OB_PZ -1270.51065921|25 -1395.58242158|31 -1273.75099895|20 14896606.3847|6 -1273.77728926|22 14959803.8627|6 15009283.5669|6 -1274.01779482|29 2954548008.89|62 15399907.2426|6 14841246.0834|6 14363549.9276|6 22641260.3449|6 21547517.9980|6 15185330.1930|6 19359320.4878|6 19977377.6867|6 13957045.0018|6 14894207.9035|6 -1273.36360670|20 15023495.2440|6 15360976.8052|6 14640043.8860|6 14823787.5770|6 14880508.9468|6 -1398.93289539|34 -1273.47398348|17 -1272.81817233|20
XC_LDA_C_PW -1270.55125246|26 -1395.62097233|32 14773347.6191|7 14896847.5399|6 -1273.81785103|21 14960043.2689|6 15009461.1291|6 19323212.2997|7 2954587615.40|62 -1274.18898770|27 -1274.03420747|23 -1274.26134597|24 22641508.1000|6 21547763.7578|6 -1273.93043041|25 19359499.8193|6 19977552.7556|6 13957289.9963|6 -1273.96620228|20 14452772.8773|6 15023676.3547|6 -1270.85704312|32 -1273.64189263|20 -1273.84858228|21 -1274.00522678|19 -1398.97157684|39 -1273.51454564|19 -1272.85871765|20
XC_LDA_C_PW_MOD -1270.55117793|18 -1395.62096082|31 14773264.3995|6 -1273.91601272|16 14802150.7686|6 14960042.4073|6 -1274.08573108|23 19323124.8418|6 2978464006.72|6 -1274.18893717|24 -1274.03420421|24 -1274.26133571|25 -1274.06272482|26 -1274.06314853|43 -1273.93046225|25 19359498.9673|6 19977551.8849|6 13957289.1629|6 -1273.96625549|20 -1273.40410690|22 15023675.4937|6 -1270.85699305|30 -1273.64185315|19 -1273.84856515|20 -1274.00520602|19 121001616.535|6 -1273.51452551|20 14204680.3794|6
XC_LDA_C_OB_PW -1270.51473975|24 -1395.58549666|35 -1273.75504567|21 14896495.3429|6 -1273.78135470|20 14959634.7222|6 15009181.6082|6 -1274.02180392|32 2954535102.96|62 15399804.0983|6 14841140.1398|6 14363385.1892|6 22641156.6964|6 21547413.5764|6 15185223.9778|6 19359150.7289|6 19977266.2391|6 13956931.9590|6 14894042.6186|6 -1273.36769033|18 15023387.6471|6 15360867.1752|6 14639933.2173|6 14823678.3165|6 14880339.7236|6 -1398.93610988|44 -1273.47806334|17 -1272.82218952|19
XC_LDA_C_2D_AMGB -1272.04758610|18 -1397.14973160|32 -1275.28955127|26 -1275.41415972|24 -1275.31591048|24 -1275.56140124|29 -1275.58394489|28 -1275.55654203|42 2956282014.26|62 -1275.68728625|23 -1275.53244263|30 -1275.75993877|23 -1275.56089442|27 21574211.2317|62 -1275.42907959|25 -1275.15392718|24 -1275.55566231|23 -1273.95683432|20 14959057.8374|6 -1274.90199194|25 -1275.79708396|25 -1272.35355607|34 -1275.13988122|30 -1275.34666139|29 14945308.1605|6 -1400.50466117|37 -1275.01244700|18 -1274.35622701|22
XC_LDA_C_2D_PRM |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0
XC_LDA_C_vBH -1271.00351923|27 -1396.06868744|32 -1274.24384188|19 -1274.36835271|19 -1274.27018434|21 -1274.51557130|21 15016904.8483|7 -1274.51063627|30 2954947873.84|62 -1274.64128161|23 -1274.48652172|22 -1274.71357523|22 22649018.2597|7 21555265.5396|7 -1274.38287263|22 -1274.10826217|38 -1274.50998053|34 -1272.91183755|26 -1274.41852330|19 -1273.85650130|21 -1274.75102627|18 -1271.30941851|35 -1274.09422097|22 -1274.30091548|21 -1274.45755678|20 -1399.41929609|41 -1273.96689987|16 -1273.31106616|19
XC_LDA_C_1D_CSC -1268.66043122|23 -1393.56224744|31 14639233.5695|6 -1272.01888357|29 14668112.7645|6 14825841.9764|6 -1272.18837027|33 19189071.5061|6 2978671049.22|6 -1272.29178684|32 -1272.13684141|28 -1272.36162792|28 -1272.16567806|38 -1272.16607855|29 -1272.03260222|25 19225428.6229|6 19843086.9686|6 13823636.0085|6 -1272.06893562|27 -1271.50787499|30 14889545.8739|6 -1268.96554178|41 -1271.74520200|27 -1271.95165582|23 -1272.10798332|31 120797401.738|6 -1271.61822447|32 14070966.5529|6
XC_GGA_C_PBE -0.250385905145E+44|8 -8868304.75879|6 -1272.77200006|24 -1272.89667418|24 -1272.79839682|24 -1273.04364469|25 -1273.06596055|21 -1273.03831974|26 -1273.13379050|200 -1273.16962034|21 -1273.01411937|21 -1273.24273739|19 -1273.04282902|42 -1273.04325726|35 -1272.91076770|28 -1272.63713469|27 -1273.03883969|27 -1271.44083911|28 -1272.94696208|23 -1272.38424883|24 -1273.27839692|19 -1269.83965720|30 -1272.62209275|30 -1272.82913968|20 -1272.98568114|18 -1397.87485159|36 -1272.49553651|21 -1271.83984108|29
XC_GGA_C_LYP -667630.101676|9 -1972686.82743|6 -1272.78948261|200 -1272.91390263|200 -1272.81575332|200 -1273.06106331|200 -1273.08361812|200 -1273.05622605|200 -1273.15206230|200 -1273.18683506|200 -1273.03210671|200 -1273.25843482|200 -1273.06070050|200 -1273.06109516|200 -1272.92816571|200 -1272.65385358|200 -1273.05557278|200 -1271.45801910|200 -1272.96402120|200 -1272.40238989|200 -1273.29651234|200 -1269.85619681|200 -1272.63997437|200 -1272.84648050|200 -1273.00309558|200 -1397.91254141|200 -1272.51255819|200 -1271.85703838|200
XC_GGA_C_P86 NaN|8 -7132509.55727|6 -1272.93578077|20 -1273.06041142|16 -1272.96216233|23 -1273.20748341|20 -1273.22977857|20 -1273.20221596|29 -1273.29770038|200 -1273.33351247|24 -1273.17803228|21 -1273.40606537|20 -1273.20670625|29 -1273.20713809|26 -1273.07490742|30 -1272.80082840|21 -1273.20264192|27 -1271.60444008|33 -1273.11070320|21 -1272.54810894|26 -1273.44235700|23 -1270.00298631|36 -1272.78600289|25 -1272.99293372|19 -1273.14946745|18 -1398.04878659|36 -1272.65925245|25 -1272.00347967|33
XC_GGA_C_PBE_SOL -0.250385905145E+44|8 -0.250385905145E+44|7 -1272.94049192|19 -1273.06517704|17 -1272.96690062|21 -1273.21221626|19 -1273.23454247|21 -1273.20702194|28 -1273.30264057|200 -1273.33804138|22 -1273.18286047|24 -1273.41069026|18 -1273.21148650|34 -1273.21190747|38 -1273.07922801|27 -1272.80543519|25 -1273.20713659|28 -1271.60928544|24 -1273.11537083|23 -1272.55303984|25 -1273.44723095|20 -1270.00784980|45 -1272.79083234|28 -1272.99767295|19 -1273.15420735|18 -1398.05188589|42 -1272.66392191|20 -1272.00823549|27
XC_GGA_C_PW91 -0.250385905145E+44|7 -0.250385905145E+44|7 -1272.87149902|19 -1272.99616787|20 -1272.89787009|24 -1273.14316758|20 -1273.16546421|20 -1273.13785682|25 -1273.23336573|200 -1273.26912923|25 -1273.11365343|25 -1273.34216549|20 -1273.14238785|35 -1273.14282937|29 -1273.01034071|27 -1272.73655953|31 -1273.13824628|28 -1271.54029685|28 -1273.04643312|22 -1272.48382248|26 -1273.37795922|18 -1269.93900133|38 -1272.72172453|30 -1272.92860534|19 -1273.08515992|19 -1397.98280756|35 -1272.59499606|21 -1271.93927704|29
XC_GGA_C_AM05 -1334573.88420|6 -2938376.90893|6 -1273.61485750|25 -1273.73942385|20 -1273.64118528|21 -1273.88663304|20 -1273.90903050|22 -1273.88151439|28 -1273.97731767|200 -1274.01240618|24 -1273.85741219|19 -1274.08518001|21 -1273.88600663|29 -1273.88640292|27 -1273.75381630|24 -1273.47951419|39 -1273.88121341|31 -1272.28300797|23 -1273.78963051|18 -1273.22736553|18 -1274.12182751|18 -1270.68078943|36 -1273.46514134|22 -1273.67193142|19 -1273.82856484|24 -1398.78500221|61 -1273.33805551|19 -1272.68211259|19
XC_GGA_C_XPBE -4436876.03689|6 -0.250385905145E+44|7 -1272.84454862|26 -1272.96931723|22 -1272.87094876|24 -1273.11622709|24 -1273.13848162|21 -1273.11085755|32 -1273.20624331|200 -1273.24242128|22 -1273.08660043|26 -1273.31561951|23 -1273.11541083|30 -1273.11582497|29 -1272.98341937|27 -1272.70977225|30 -1273.11144386|30 -1271.51334232|21 -1273.01961068|19 -1272.45671572|20 -1273.35089619|22 -1269.91212069|36 -1272.69465493|25 -1272.90167934|19 -1273.05823126|20 -1397.95847775|36 -1272.56814063|24 -1271.91232040|25
XC_GGA_C_LM -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2
XC_GGA_C_PBE_JRGX -0.250385905145E+44|7 -0.250385905145E+44|7 -1273.02727879|19 -1273.15184180|19 -1273.05360324|20 -1273.29895187|19 -1273.32133800|18 -1273.29382130|37 -1273.38953919|200 -1273.42470348|28 -1273.26968973|24 -1273.49707991|27 -1273.29826828|33 -1273.29870687|25 -1273.16596836|26 -1272.89203908|27 -1273.29374887|34 -1271.69592761|28 -1273.20201922|17 -1272.63984386|28 -1273.53404024|22 -1270.09441996|31 -1272.87760614|24 -1273.08435973|19 -1273.24096265|18 -1398.14366007|34 -1272.75057800|25 -1272.09497235|27

Functionals: Test for spin-polarized calculations

XC_LDA_X XC_LDA_X_2D XC_GGA_X_PBE XC_GGA_X_PBE_R XC_GGA_X_B86 XC_GGA_X_B86_R XC_GGA_X_B86_MGC XC_GGA_X_B88 XC_GGA_X_G96 XC_GGA_X_PW86 XC_GGA_X_PW91 XC_GGA_X_OPTX XC_GGA_X_DK87_R1 XC_GGA_X_DK87_R2 XC_GGA_X_LG93 XC_GGA_X_FT97_A XC_GGA_X_FT97_B XC_GGA_X_PBE_SOL XC_GGA_X_RPBE XC_GGA_X_WC XC_GGA_X_mPW91 XC_GGA_X_AM05 XC_GGA_X_PBEA XC_GGA_X_MPBE XC_GGA_X_XPBE XC_GGA_X_2D_B86_MGC XC_GGA_X_BAYESIAN XC_GGA_X_PBE_JSJR XC_MGGA_X_LTA XC_MGGA_X_TPSS XC_MGGA_X_M06L XC_MGGA_X_GVT4 XC_MGGA_X_TAU_HCTH XC_MGGA_X_BR89 XC_MGGA_X_BJ06 XC_MGGA_X_TB09
XC_LDA_C_WIGNER -1269.71846506|30 -1394.99005419|29 358082.217526|1 256900.767111|1 358121.964218|1 257352.466169|1 358314.040884|1 358544.477617|1 358338.508203|1 257062.115103|1 257665.976993|1 15489.8928142|1 358675.337061|1 358662.032554|1 257192.073193|1 -267249.163410|1 -267999.714354|1 357464.377864|1 257406.038079|1 257307.834304|1 257738.935368|1 15381.1223432|1 256781.032559|1 257225.796967|1 257321.649904|1 533746.953094|1 367930.173926|1 367469.689883|1
XC_LDA_C_RPA -1270.65048813|31 -1395.98548025|29 257873.845244|1 368998.848678|1 257891.031185|1 359114.127284|1 359168.309726|1 258214.733875|1 258198.375744|1 369351.079077|1 359323.595877|1 -14922.8739384|1 359542.581957|1 359528.990528|1 359014.848605|1 -267960.503833|1 -268712.077844|1 358346.442555|1 359033.320410|1 359119.095194|1 359593.456998|1 -4825.59406339|1 368728.993547|1 358959.299234|1 359071.820397|1 530324.529917|1 368836.472978|1 368375.119743|1
XC_LDA_C_HL -1270.53762361|29 -1395.86357961|29 358844.982601|1 257475.502246|1 358885.787486|1 257923.104360|1 257984.049389|1 359297.918109|1 359079.892769|1 257760.226909|1 258232.207025|1 16043.2298058|1 258175.949580|1 258166.984917|1 257646.329781|1 -267873.860584|1 -268626.343479|1 257222.679592|1 257973.117848|1 257893.459413|1 258309.700376|1 15395.2649057|1 257482.857992|1 257806.070366|1 257892.452857|1 388050.344578|1 257291.489960|1 256978.380059|1
XC_LDA_C_GL -1271.07920361|33 -1396.41870251|28 359227.395296|1 257765.459097|1 359236.359196|1 258327.735490|1 258275.771774|1 359648.584200|1 359467.517921|1 258058.349515|1 258518.338552|1 16050.1051079|1 258593.723337|1 258584.696999|1 257649.869548|1 -268201.175287|1 -268960.162400|1 257105.114706|1 258260.817861|1 258306.373948|1 258716.449110|1 15402.7339991|1 258187.846784|1 258211.997991|1 258306.848846|1 387113.656110|1 257711.963284|1 257394.203856|1
XC_LDA_C_XALPHA -1294.31999464|28 -1355.92342418|19 386532.033447|1 278574.877042|1 386606.173584|1 278940.026473|1 386623.859777|1 387031.663650|1 386428.013371|1 278859.211553|1 278723.024604|1 17230.2117081|1 -115833.634232|1 -115837.719784|1 278455.615665|1 -290644.709741|1 -291470.967680|1 397531.950219|1 278483.305800|1 278730.509473|1 279360.626787|1 16585.0569160|1 278418.238589|1 278868.768506|1 278914.195997|1 353629.912867|1 397798.880353|1 397478.861047|1
XC_LDA_C_VWN -1270.57747460|28 -1395.90280151|29 257916.040011|1 369064.476800|1 257931.319308|1 359166.664187|1 359223.445234|1 258256.974093|1 258237.903713|1 369406.124147|1 359376.298844|1 -14926.7728191|1 359598.588139|1 359584.977949|1 359072.030961|1 -268007.120944|1 -268758.921011|1 358410.204547|1 359097.785323|1 359172.803415|1 359648.800897|1 -4828.37918730|1 368785.617924|1 359012.031596|1 359124.490449|1 530028.037131|1 368858.471025|1 368430.566314|1
XC_LDA_C_VWN_RPA -1271.11914143|25 -1396.44885726|28 257987.415102|1 257663.763980|1 258123.567839|1 258229.233238|1 258169.752149|1 258443.250532|1 258307.445846|1 257952.198575|1 258416.611847|1 16048.4475247|1 258492.975104|1 258483.976131|1 257840.905613|1 -268095.856140|1 -268842.520596|1 256995.263893|1 258159.514845|1 359238.685038|1 258618.115136|1 15401.0027731|1 258087.729387|1 258113.193049|1 258205.233855|1 529660.746056|1 368949.142512|1 368496.749284|1
XC_LDA_C_PZ -1270.56177659|26 -1395.88414231|31 358999.522625|1 257590.261010|1 359037.657266|1 258043.663650|1 258104.607085|1 359461.374339|1 359237.454826|1 257881.037467|1 258353.510746|1 16048.0446560|1 258300.663703|1 258291.611651|1 257770.086690|1 -268004.928330|1 -268757.814231|1 257346.987611|1 258090.072871|1 258016.713616|1 258553.883361|1 15400.0820167|1 257606.106311|1 257920.720920|1 258014.354798|1 387864.984280|1 257537.314368|1 257101.870388|1
XC_LDA_C_PZ_MOD -1270.56214609|27 -1395.88448196|32 358999.730477|1 257590.424279|1 359037.866015|1 258043.824426|1 359225.514614|1 359461.582538|1 359237.654456|1 257881.200029|1 258353.666452|1 16048.0329899|1 359591.582086|1 359577.917775|1 257770.256851|1 -268005.119481|1 -268758.006169|1 358403.359742|1 258090.229808|1 258016.879408|1 258554.038430|1 15400.0717990|1 257606.263010|1 257920.882374|1 258014.515540|1 530207.710673|1 368851.683113|1 368441.073576|1
XC_LDA_C_OB_PZ -1270.52483804|26 -1395.84930170|32 257948.491131|1 257622.864208|1 257963.734356|1 258075.148687|1 359268.223746|1 258289.397779|1 258263.794060|1 257918.817159|1 258384.745952|1 16048.5364078|1 359643.352644|1 359629.744424|1 257795.870093|1 -95998.3290339|1 -96320.1924251|1 358445.954723|1 258127.463302|1 258042.334239|1 258465.052305|1 15401.0316293|1 257631.178329|1 257952.211059|1 258045.725503|1 530045.051386|1 368895.559380|1 368474.473412|1
XC_LDA_C_PW -1270.56696015|30 -1395.89198200|27 358997.573191|1 257589.193758|1 359034.581958|1 258042.516293|1 258097.168593|1 359459.410453|1 359235.090964|1 257880.013713|1 258350.922556|1 16047.2877071|1 258298.409827|1 258289.418751|1 257769.385383|1 -268005.078577|1 -268757.964161|1 257345.175102|1 258088.757243|1 258008.333777|1 258546.120261|1 15399.2778910|1 257591.150557|1 257919.550502|1 258013.147092|1 387764.708942|1 257536.210766|1 257099.912362|1
XC_LDA_C_PW_MOD -1270.56695048|30 -1395.89193353|29 358997.562938|1 257589.185956|1 359034.571536|1 258042.508337|1 359214.547259|1 359459.400278|1 359235.080760|1 -0.250394521329E+44|2 258350.915055|1 16047.2874643|1 359588.359327|1 359574.752940|1 257769.377436|1 -268005.069918|1 -268757.955701|1 358400.879552|1 258088.749564|1 258008.326007|1 258546.112522|1 15399.2775866|1 257591.142808|1 257919.542760|1 258013.139603|1 530050.018261|1 368849.745183|1 368437.146474|1
XC_LDA_C_OB_PW -1270.53051370|34 -1395.85650462|28 257921.853254|1 257598.309990|1 257936.049602|1 258048.620237|1 359231.030603|1 258256.555502|1 258239.450624|1 257892.253220|1 258350.640351|1 16047.4512576|1 359606.122644|1 359592.513425|1 257769.385366|1 -95989.1450263|1 -96310.9198693|1 358408.981340|1 258093.684702|1 258017.567535|1 258552.152368|1 15399.4531485|1 257604.493398|1 257925.669350|1 258021.123010|1 529998.881444|1 368893.771243|1 368439.577939|1
XC_LDA_C_2D_AMGB -1272.04893282|200 -1397.36355857|28 258322.871518|1 258008.416101|1 258454.125429|1 258570.445720|1 258508.495537|1 258782.655309|1 258640.868286|1 258715.257825|1 258757.698888|1 16037.7226160|1 258831.112437|1 258821.963243|1 258310.199346|1 -268381.581474|1 -269129.246994|1 257779.100444|1 258382.744789|1 359708.212099|1 258954.580227|1 15514.3289809|1 258415.428454|1 258440.940454|1 258540.057643|1 524766.381557|1 369457.550417|1 368976.960273|1
XC_LDA_C_2D_PRM |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0 |0
XC_LDA_C_vBH -1271.01777745|29 -1396.33503606|30 257893.918493|1 369027.679067|1 258032.842610|1 359110.600539|1 359197.583946|1 258355.662764|1 258215.694275|1 369380.944556|1 359353.044928|1 -14926.0158660|1 359539.081748|1 359525.459999|1 359049.779910|1 -267995.283018|1 -268747.002790|1 358379.050496|1 359062.421351|1 359115.173520|1 359622.942392|1 -4829.22757971|1 358886.015099|1 358952.749174|1 359068.210245|1 530109.025132|1 368823.346013|1 368368.363598|1
XC_LDA_C_1D_CSC -1268.68162344|34 -1393.86965832|33 355608.059808|1 255010.764910|1 355639.730174|1 255640.317343|1 355861.059580|1 356027.554523|1 355932.700990|1 255554.239027|1 255407.125000|1 15670.3636472|1 366013.930040|1 365956.693371|1 254707.518635|1 -265005.938713|1 -265748.756014|1 354844.751290|1 255395.051987|1 255393.130161|1 255870.075873|1 15596.3230165|1 255313.417460|1 255344.433967|1 255445.880734|1 -189222.652992|1 365363.420739|1 364834.689680|1
XC_GGA_C_PBE -1831.80941451|1 -2295.57517763|1 -1272.79130459|27 -1272.91721699|28 -1272.81803582|27 -1273.06348499|27 -1273.08497898|29 -1273.05739424|32 -1273.15373291|200 -1273.18570776|31 -1273.03289430|32 -1273.27330062|35 -1273.05989752|40 -1273.06031474|42 -1272.93218241|38 -1272.65870492|43 -1273.06046181|41 -1271.46006200|32 -1272.96790010|36 -1272.40191999|32 -1273.29721678|31 -1269.85943727|35 -1272.64048275|38 -1272.84891222|30 -1273.00534786|27 -1398.14279641|33 -1272.51558979|29 -1271.85916348|27
XC_GGA_C_LYP -1838.05686301|1 -2303.37469007|1 -1272.80805077|200 -1272.93359863|200 -1272.83466361|200 -1273.08013955|132 -1273.10192664|200 -1273.07454339|200 -1273.17112978|200 -1273.20241128|200 -1273.05017371|200 -1273.28772935|200 -1273.07740615|200 -1273.07781510|200 -1272.94742870|200 -1272.67464560|200 -1273.07636190|200 -1271.47653988|200 -1272.98415417|200 -1272.41925956|200 -1273.31433705|200 -1269.87525180|200 -1272.65746628|200 -1272.86552043|200 -1273.02201369|200 -1398.16800791|200 -1272.53182410|200 -1271.87567947|200
XC_GGA_C_P86 -1834.36441726|1 -2298.47387194|1 -1272.95371893|36 -1273.07956206|29 -1272.98040321|27 -1273.22591568|39 -1273.24741034|28 -1273.21976117|34 -1273.31623078|200 -1273.34845223|39 -1273.19525652|30 -1273.43463891|40 -1273.22273593|46 -1273.22316074|39 -1273.09447046|38 -1272.82092422|39 -1273.22278718|34 -1271.62230568|36 -1273.13022802|31 -1272.56443380|30 -1273.45966279|28 -1270.02138094|34 -1272.80294684|27 -1273.01131045|34 -1273.16778140|32 -1398.31015232|31 -1272.67785309|30 -1272.02146401|29
XC_GGA_C_PBE_SOL -1834.29747599|1 -2298.67244842|1 -1272.95932016|29 -1273.08506197|28 -1272.98599991|31 -1273.23147408|29 -1273.25302233|32 -1273.22555218|41 -1273.32197348|200 -1273.35369613|46 -1273.20110869|30 -1273.44041708|39 -1273.22819529|39 -1273.22860173|41 -1273.09961871|43 -1272.82641093|36 -1273.22814392|40 -1271.62795924|29 -1273.13571757|27 -1272.57004088|26 -1273.46546681|30 -1270.02708205|38 -1272.80863230|30 -1273.01688515|35 -1273.17332249|30 -1398.31471263|35 -1272.68337282|27 -1272.02708061|27
XC_GGA_C_PW91 -1832.41120971|1 -2296.25868032|1 -1272.89075116|28 -1273.01661143|28 -1272.91743497|26 -1273.16287212|27 -1273.18441762|30 -1273.15685178|42 -1273.25322992|200 -1273.28519761|32 -1273.13239151|42 -1273.37255836|34 -1273.15937780|38 -1273.15982149|39 -1273.03153214|35 -1272.75804636|36 -1273.15979779|39 -1271.55942079|30 -1273.06726200|32 -1272.50139488|29 -1273.39669077|37 -1269.95869213|34 -1272.73991962|31 -1272.94833291|27 -1273.10477104|28 -1398.24947219|31 -1272.61497919|29 -1271.95853562|27
XC_GGA_C_AM05 -1838.01170582|1 -2303.65323511|1 -1273.63346075|30 -1273.75916383|30 -1273.66008613|34 -1273.90567468|31 -1273.92733411|33 -1273.89988521|42 -1273.99643848|200 -1274.02792870|36 -1273.87540462|31 -1274.11469834|36 -1273.90256813|42 -1273.90298382|41 -1273.77326093|43 -1273.50037769|40 -1273.90207035|42 -1272.30148111|34 -1273.80983509|29 -1273.24428965|51 -1274.13990662|37 -1270.69986794|35 -1273.48276592|32 -1273.69100059|31 -1273.84750800|31 -1399.04046464|33 -1273.35732340|36 -1272.70077649|38
XC_GGA_C_XPBE -1831.03963223|1 -2294.59994658|1 -1272.86419349|27 -1272.99011463|35 -1272.89087070|30 -1273.13639555|31 -1273.15778216|28 -1273.13022723|33 -1273.22649995|200 -1273.25864989|34 -1273.10569655|31 -1273.34659192|29 -1273.13267435|36 -1273.13309031|41 -1273.00605158|50 -1272.73167722|46 -1273.13337757|46 -1271.53287075|31 -1273.04081977|32 -1272.47467781|29 -1273.36996590|26 -1269.93220462|34 -1272.71330615|31 -1272.92180047|27 -1273.07822840|30 -1398.22763592|31 -1272.58848618|30 -1271.93197431|27
XC_GGA_C_LM -1817.01980097|1 -2278.62517808|1 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2 -0.250385905145E+44|2
XC_GGA_C_PBE_JRGX -1835.38312060|1 -2300.11247338|1 -1273.04579024|29 -1273.17151218|28 -1273.07248597|29 -1273.31794820|30 -1273.33955816|32 -1273.31212172|37 -1273.40858538|200 -1273.44017525|34 -1273.28769522|43 -1273.52657744|36 -1273.31483218|39 -1273.31524085|38 -1273.18582863|42 -1272.91278211|38 -1273.31451037|40 -1271.71441556|28 -1273.22213247|29 -1272.65668726|32 -1273.55203697|35 -1270.11339013|33 -1272.89517358|73 -1273.10335050|30 -1273.25981016|37 -1398.40415386|31 -1272.76979097|34 -1272.11354665|39

Combined functionals and hybrids

functional spin Total Energy iterations
XC_GGA_XC_LB true 0
XC_GGA_XC_LB false 0
XC_GGA_XC_HCTH_93 true -780.479853845 1
XC_GGA_XC_HCTH_93 false -1273.55230871 28
XC_GGA_XC_HCTH_120 true -1273.56131471 42
XC_GGA_XC_HCTH_120 false -1273.52806677 27
XC_GGA_XC_HCTH_147 true -787.636735967 1
XC_GGA_XC_HCTH_147 false -1273.47512473 24
XC_GGA_XC_HCTH_407 true 37533.4875270 1
XC_GGA_XC_HCTH_407 false -1273.50417647 20
XC_GGA_XC_EDF1 true 70568.5548630 6
XC_GGA_XC_EDF1 false 4790871.82372 7
XC_GGA_XC_XLYP true 71270.1912575 6
XC_GGA_XC_XLYP false 4888716.57738 7
XC_GGA_XC_B97 true 16453.9336295 1
XC_GGA_XC_B97 false -1262.29315466 32
XC_GGA_XC_B97_1 true -20946.5468177 1
XC_GGA_XC_B97_1 false -1261.45237875 29
XC_GGA_XC_B97_2 true 36201.3229559 1
XC_GGA_XC_B97_2 false -1261.78290000 25
XC_GGA_XC_B97_D true 37624.2591887 1
XC_GGA_XC_B97_D false -1273.42850908 23
XC_GGA_XC_B97_K true 17732.6553981 1
XC_GGA_XC_B97_K false -1249.55336333 30
XC_GGA_XC_B97_3 true -1258.18680282 35
XC_GGA_XC_B97_3 false -1258.18049551 34
XC_GGA_XC_PBE1W true -73867.8145464 6
XC_GGA_XC_PBE1W false 4468018.92217 7
XC_GGA_XC_MPWLYP1W true 17063.4760526 1
XC_GGA_XC_MPWLYP1W false -7957402.32329 27
XC_GGA_XC_PBELYP1W true 17033.7005072 1
XC_GGA_XC_PBELYP1W false -9078674.87920 27
XC_GGA_XC_SB98_1a true -1262.03379960 28
XC_GGA_XC_SB98_1a false -1262.02754190 22
XC_GGA_XC_SB98_1b true 36000.4158109 1
XC_GGA_XC_SB98_1b false -1260.42763689 34
XC_GGA_XC_SB98_1c true 16472.4086408 1
XC_GGA_XC_SB98_1c false -1262.37451038 31
XC_GGA_XC_SB98_2a true -1260.17101475 31
XC_GGA_XC_SB98_2a false -1260.16612637 27
XC_GGA_XC_SB98_2b true 16409.7723318 1
XC_GGA_XC_SB98_2b false -1259.32916450 27
XC_GGA_XC_SB98_2c true -20965.6415750 1
XC_GGA_XC_SB98_2c false -1260.96175854 28
XC_HYB_GGA_XC_B3PW91 true -1096.91998110 1
XC_HYB_GGA_XC_B3PW91 false 14703313.0978 7
XC_HYB_GGA_XC_B3LYP true 70535.4659548 69
XC_HYB_GGA_XC_B3LYP false 474861.624526 7
XC_HYB_GGA_XC_B3P86 true -20729.0862299 1
XC_HYB_GGA_XC_B3P86 false 7609271.99506 7
XC_HYB_GGA_XC_O3LYP true 69604.3344452 70
XC_HYB_GGA_XC_O3LYP false -1196691.78854 7
XC_HYB_GGA_XC_mPW1K true 0
XC_HYB_GGA_XC_mPW1K false 0
XC_HYB_GGA_XC_PBEH true -72380.0372333 7
XC_HYB_GGA_XC_PBEH false -1259.17164653 23
XC_HYB_GGA_XC_B97 true -1262.30399746 40
XC_HYB_GGA_XC_B97 false 11528913.4025 8
XC_HYB_GGA_XC_B97_1 true -1261.45817104 29
XC_HYB_GGA_XC_B97_1 false 11380953.0472 8
XC_HYB_GGA_XC_B97_2 true -1261.78935277 41
XC_HYB_GGA_XC_B97_2 false 11075066.7785 8
XC_HYB_GGA_XC_X3LYP true 16569.6024233 1
XC_HYB_GGA_XC_X3LYP false -8313005.43892 7
XC_HYB_GGA_XC_B1WC true 0
XC_HYB_GGA_XC_B1WC false 0
XC_HYB_GGA_XC_B97_K true -1249.55348944 30
XC_HYB_GGA_XC_B97_K false -1249.55336333 30
XC_HYB_GGA_XC_B97_3 true 35744.5655674 1
XC_HYB_GGA_XC_B97_3 false 10485736.0975 8
XC_HYB_GGA_XC_mPW3PW true 36280.8793863 1
XC_HYB_GGA_XC_mPW3PW false 11619692.5008 7
XC_HYB_GGA_XC_B1LYP true 0
XC_HYB_GGA_XC_B1LYP false 0
XC_HYB_GGA_XC_B1PW91 true 0
XC_HYB_GGA_XC_B1PW91 false 0
XC_HYB_GGA_XC_mPW1PW true 0
XC_HYB_GGA_XC_mPW1PW false 0
XC_HYB_GGA_XC_mPW3LYP true 16576.1872209 1
XC_HYB_GGA_XC_mPW3LYP false -3088498.27809 7
XC_HYB_GGA_XC_SB98_1a true -1262.03379960 28
XC_HYB_GGA_XC_SB98_1a false 11359855.9517 8
XC_HYB_GGA_XC_SB98_1b true -1260.43240566 34
XC_HYB_GGA_XC_SB98_1b false -1260.42763689 34
XC_HYB_GGA_XC_SB98_1c true 16472.4086408 1
XC_HYB_GGA_XC_SB98_1c false 11535826.3215 8
XC_HYB_GGA_XC_SB98_2a true -1260.17101475 31
XC_HYB_GGA_XC_SB98_2a false -1260.16612637 27
XC_HYB_GGA_XC_SB98_2b true -1259.33413226 26
XC_HYB_GGA_XC_SB98_2b false 10390522.2295 8
XC_HYB_GGA_XC_SB98_2c true -1260.96758504 35
XC_HYB_GGA_XC_SB98_2c false -1260.96175854 28

Script for the test example

<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0"
    xmlns:xsl="http://www.w3.org/1999/XSL/Transform" 
    xmlns:xs="http://www.w3.org/2001/XMLSchema"
    xmlns:str="http://exslt.org/strings">
    <xsl:output indent="yes" />
    <xsl:template match="/">
        <experiment>
            <xsl:for-each
                select="//xs:element[@name='libxc']
  /*/xs:attribute[@name='correlation']
  /*/*/xs:enumeration
  ">
  <xsl:variable name="correlation" select="@value"/>
                <xsl:for-each
                    select="//xs:element[@name='libxc']
  /*/xs:attribute[@name='exchange']
  /*/*/xs:enumeration
  ">
                    <xsl:call-template name="input">
                        <xsl:with-param name="spin" select="true()" />
                        <xsl:with-param name="exchange" select="@value" />
                        <xsl:with-param name="correlation" select="$correlation" />
                    </xsl:call-template>
                    <xsl:call-template name="input">
                        <xsl:with-param name="spin" select="false()" />
                        <xsl:with-param name="exchange" select="@value" />
                        <xsl:with-param name="correlation" select="$correlation" />
                    </xsl:call-template>
                </xsl:for-each>
 
            </xsl:for-each>
        </experiment>
    </xsl:template>
    <xsl:template name="input">
        <xsl:param name="spin" />
        <xsl:param name="exchange" />
        <xsl:param name="correlation" />
        <xsl:variable name="path">
            <xsl:choose>
                <xsl:when test="$spin">
                    <xsl:text>spinpol</xsl:text>
                </xsl:when>
                <xsl:otherwise>
                    <xsl:text>spinunpol</xsl:text>
                </xsl:otherwise>
            </xsl:choose>
            <xsl:text>/</xsl:text>
            <xsl:value-of select="$correlation" />
            <xsl:text>/</xsl:text>
            <xsl:value-of select="$exchange" />
        </xsl:variable>
        <xsl:document href="{$path}/input.xml" indent="yes">
            <input xsi:noNamespaceSchemaLocation="../../xml/excitinginput.xsd"
                xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
                <title>Fe BCC</title>
                <structure speciespath="http://xml.exciting-code.org/species/">
                    <crystal scale="2.708">
                        <basevect>1.0 1.0 -1.0</basevect>
                        <basevect>1.0 -1.0 1.0</basevect>
                        <basevect>-1.0 1.0 1.0</basevect>
                    </crystal>
                    <species speciesfile="Fe.xml">
                        <atom coord="0.0  0.0  0.0" bfcmt="0.0  0.0  0.0" />
                    </species>
                </structure>
                <groundstate  vkloff="0.5  0.5  0.5" nempty="10"
                    ngridk="4 4 4" mixer="lin" beta0="0.4" betadec="0.6" betainc="1.3">
                    <xsl:if test="$spin">
                        <spin bfieldc="0.0  0.0  0.01" spinorb="false" />
                    </xsl:if>
                    <libxc>
                        <xsl:attribute name="exchange">
           <xsl:value-of select="$exchange" />
        </xsl:attribute>
                        <xsl:attribute name="correlation">
           <xsl:value-of select="$correlation" />
        </xsl:attribute>
                    </libxc>
                </groundstate>
            </input>
        </xsl:document>
        <set>
            <xsl:attribute name="path">
    <xsl:value-of select="$path" />
    </xsl:attribute>
            <param name="spin">
                <xsl:attribute name="value">
    <xsl:value-of select="$spin" />
    </xsl:attribute>
            </param>
            <param name="exchange">
                <xsl:attribute name="value">
    <xsl:value-of select="$exchange" />
    </xsl:attribute>
            </param>
            <param name="correlation">
                <xsl:attribute name="value">
    <xsl:value-of select="$correlation" />
    </xsl:attribute>
            </param>
        </set>
    </xsl:template>
</xsl:stylesheet>

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