Generated using ld1 code (trou) Author: P. Giannozzi Generation date: 2001? Info: Chlorine PW91 3s2 3p5 sp; 3s2 3p4 3d0 d; l=1 local, Martins-Troullier 0 The Pseudo was generated with a Non-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 0 0 2.00 1.83000000000 0.00000000000 0.00000000000 3P 0 1 5.00 1.83000000000 0.00000000000 0.00000000000 3D 0 2 0.00 2.83000000000 0.00000000000 0.00000000000 0 Version Number Cl Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 7.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 175 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 5.00 3D 2 0.00 1.07739052287E-03 1.14687624168E-03 1.22084340434E-03 1.29958103912E-03 1.38339681506E-03 1.47261824412E-03 1.56759396096E-03 1.66869508528E-03 1.77631667190E-03 1.89087925452E-03 2.01283048892E-03 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-6.36921455082E-02 -7.58911253624E-02 -9.02463386052E-02 -1.07065262504E-01 -1.26667551135E-01 -1.49370342633E-01 -1.75464828749E-01 -2.05182330724E-01 -2.38648303435E-01 -2.75821089576E-01 -3.16416450562E-01 -3.59821552898E-01 -4.05005905255E-01 -4.50445196672E-01 -4.94085932314E-01 -5.33382012801E-01 -5.65448113624E-01 -5.87352511760E-01 -5.96556196379E-01 -5.91420574490E-01 -5.71627900140E-01 -5.38247324280E-01 -4.93168451026E-01 -4.37768813023E-01 -3.71156178219E-01 -2.89172993791E-01 -1.86759984455E-01 -6.87148943353E-02 3.51594175844E-02 1.02731873411E-01 1.24906738442E-01 1.03557293480E-01 5.53626825789E-02 1.18824959477E-02 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 Number of nonzero Dij 1 1 1.68788192411E+00 2 2 -6.00548134784E+00 3S 0 2.00 Wavefunction 7.43017880000E-04 7.90938440000E-04 8.41949620000E-04 8.96250750000E-04 9.54054000000E-04 1.01558530000E-03 1.08108490000E-03 1.15080900000E-03 1.22502990000E-03 1.30403770000E-03 1.38814100000E-03 1.47766860000E-03 1.57297030000E-03 1.67441840000E-03 1.78240940000E-03 1.89736530000E-03 2.01973530000E-03 2.14999760000E-03 2.28866110000E-03 2.43626790000E-03 2.59339460000E-03 2.76065530000E-03 2.93870370000E-03 3.12823540000E-03 3.32999130000E-03 3.54475970000E-03 3.77338000000E-03 4.01674560000E-03 4.27580770000E-03 4.55157870000E-03 4.84513640000E-03 5.15762830000E-03 5.49027570000E-03 5.84437890000E-03 6.22132200000E-03 6.62257860000E-03 7.04971720000E-03 7.50440780000E-03 7.98842820000E-03 8.50367080000E-03 9.05215070000E-03 9.63601280000E-03 1.02575410000E-02 1.09191660000E-02 1.16234770000E-02 1.23732290000E-02 1.31713580000E-02 1.40209870000E-02 1.49254430000E-02 1.58882690000E-02 1.69132360000E-02 1.80043620000E-02 1.91659250000E-02 2.04024820000E-02 2.17188840000E-02 2.31203010000E-02 2.46122400000E-02 2.62005670000E-02 2.78915340000E-02 2.96918010000E-02 3.16084670000E-02 3.36491010000E-02 3.58217700000E-02 3.81350770000E-02 4.05981990000E-02 4.32209250000E-02 4.60137040000E-02 4.89876880000E-02 5.21547900000E-02 5.55277330000E-02 5.91201210000E-02 6.29465000000E-02 6.70224370000E-02 7.13645990000E-02 7.59908490000E-02 8.09203420000E-02 8.61736430000E-02 9.17728490000E-02 9.77417340000E-02 1.04105910000E-01 1.10892990000E-01 1.18132820000E-01 1.25857700000E-01 1.34102640000E-01 1.42905660000E-01 1.52308170000E-01 1.62355300000E-01 1.73096430000E-01 1.84585650000E-01 1.96882360000E-01 2.10051970000E-01 2.24166560000E-01 2.39305740000E-01 2.55557510000E-01 2.73019060000E-01 2.91797640000E-01 3.12011120000E-01 3.33788210000E-01 3.57267940000E-01 3.82597910000E-01 4.09930530000E-01 4.39416140000E-01 4.71191290000E-01 5.05360140000E-01 5.41965820000E-01 5.80948360000E-01 6.22085560000E-01 6.64914050000E-01 7.08631470000E-01 7.51988310000E-01 7.93191390000E-01 8.29860650000E-01 8.59102660000E-01 8.77773620000E-01 8.82976870000E-01 8.72748800000E-01 8.46730160000E-01 8.06466300000E-01 7.54981890000E-01 6.95627400000E-01 6.31032510000E-01 5.63436760000E-01 4.94971570000E-01 4.27610460000E-01 3.63097940000E-01 3.02888940000E-01 2.48098950000E-01 1.99470390000E-01 1.57363110000E-01 1.21773530000E-01 9.23809320000E-02 6.86189570000E-02 4.97757640000E-02 3.51224310000E-02 2.40142570000E-02 1.58786010000E-02 1.01498790000E-02 6.27090370000E-03 3.74152730000E-03 2.15252980000E-03 1.19166240000E-03 6.33348430000E-04 3.22325460000E-04 1.56637620000E-04 7.24681480000E-05 3.18169320000E-05 1.32112610000E-05 5.16911720000E-06 1.89833530000E-06 6.51609810000E-07 2.08111220000E-07 6.15425840000E-08 1.67621490000E-08 4.18074180000E-09 9.48857320000E-10 1.94597770000E-10 3.57851440000E-11 5.86373210000E-12 9.56960310000E-13 1.38296460000E-13 1.75598460000E-14 1.94266700000E-15 1.85603340000E-16 1.51696580000E-17 1.05001700000E-18 6.08966380000E-20 2.92558360000E-21 1.15021780000E-22 3.65327260000E-24 9.24575590000E-26 1.83738260000E-27 2.82281110000E-29 3.29746720000E-31 2.87754480000E-33 0.00000000000E+00 3P 1 5.00 Wavefunction 1.30221780000E-06 1.47560600000E-06 1.67208060000E-06 1.89471530000E-06 2.14699350000E-06 2.43286210000E-06 2.75679360000E-06 3.12385600000E-06 3.53979200000E-06 4.01110910000E-06 4.54518110000E-06 5.15036370000E-06 5.83612510000E-06 6.61319410000E-06 7.49372800000E-06 8.49150290000E-06 9.62212900000E-06 1.09032950000E-05 1.23550450000E-05 1.40000900000E-05 1.58641690000E-05 1.79764420000E-05 2.03699580000E-05 2.30821610000E-05 2.61554820000E-05 2.96380010000E-05 3.35842010000E-05 3.80558150000E-05 4.31227980000E-05 4.88644160000E-05 5.53704890000E-05 6.27427920000E-05 7.10966520000E-05 8.05627460000E-05 9.12891460000E-05 1.03443630000E-04 1.17216320000E-04 1.32822640000E-04 1.50506660000E-04 1.70544980000E-04 1.93250960000E-04 2.18979680000E-04 2.48133490000E-04 2.81168220000E-04 3.18600390000E-04 3.61015180000E-04 4.09075630000E-04 4.63532940000E-04 5.25238170000E-04 5.95155540000E-04 6.74377390000E-04 7.64141200000E-04 8.65848830000E-04 9.81088270000E-04 1.11165830000E-03 1.25959650000E-03 1.42721030000E-03 1.61711340000E-03 1.83226560000E-03 2.07601840000E-03 2.35216670000E-03 2.66500700000E-03 3.01940300000E-03 3.42085970000E-03 3.87560730000E-03 4.39069540000E-03 4.97409900000E-03 5.63483830000E-03 6.38311300000E-03 7.23045310000E-03 8.18988860000E-03 9.27613890000E-03 1.05058250000E-02 1.18977050000E-02 1.34729420000E-02 1.52553890000E-02 1.72719210000E-02 1.95527890000E-02 2.21320120000E-02 2.50478060000E-02 2.83430530000E-02 3.20657980000E-02 3.62697900000E-02 4.10150430000E-02 4.63684240000E-02 5.24042510000E-02 5.92048810000E-02 6.68612690000E-02 7.54734660000E-02 8.51510010000E-02 9.60131030000E-02 1.08188670000E-01 1.21815910000E-01 1.37041460000E-01 1.54018930000E-01 1.72906530000E-01 1.93863660000E-01 2.17046040000E-01 2.42599120000E-01 2.70649260000E-01 3.01292250000E-01 3.34578790000E-01 3.70496250000E-01 4.08946710000E-01 4.49720990000E-01 4.92469360000E-01 5.36670300000E-01 5.81599920000E-01 6.26306840000E-01 6.69599450000E-01 7.10055290000E-01 7.46064060000E-01 7.75916070000E-01 7.97943340000E-01 8.10708500000E-01 8.13216790000E-01 8.05098780000E-01 7.86687850000E-01 7.58917720000E-01 7.23033820000E-01 6.80303670000E-01 6.32048320000E-01 5.79681260000E-01 5.24672210000E-01 4.68502090000E-01 4.12611120000E-01 3.58336470000E-01 3.06842810000E-01 2.59056450000E-01 2.15614080000E-01 1.76834080000E-01 1.42723340000E-01 1.13051800000E-01 8.75312910000E-02 6.60063210000E-02 4.84111740000E-02 3.45474220000E-02 2.40001580000E-02 1.62267530000E-02 1.06668440000E-02 6.80734730000E-03 4.20990800000E-03 2.51792440000E-03 1.45323940000E-03 8.07490450000E-04 4.30880570000E-04 2.20210610000E-04 1.07485120000E-04 4.99543250000E-05 2.20348980000E-05 9.19318560000E-06 3.61442320000E-06 1.33388440000E-06 4.60116280000E-07 1.47676990000E-07 4.38857910000E-08 1.20114060000E-08 3.01032290000E-09 6.86572510000E-10 1.41971580000E-10 2.90453540000E-11 5.33670500000E-12 8.74528380000E-13 1.26872540000E-13 1.61672600000E-14 1.79449530000E-15 1.71954320000E-16 1.40905210000E-17 9.77455450000E-19 5.67875330000E-20 2.73164550000E-21 1.07478060000E-22 3.41434440000E-24 8.63757110000E-26 1.71471170000E-27 3D 2 0.00 Wavefunction 7.61703480000E-10 9.18789690000E-10 1.10827190000E-09 1.33683100000E-09 1.61252600000E-09 1.94507750000E-09 2.34621130000E-09 2.83007090000E-09 3.41371700000E-09 4.11772830000E-09 4.96692790000E-09 5.99125780000E-09 7.22683500000E-09 8.71722480000E-09 1.05149770000E-08 1.26834790000E-08 1.52991890000E-08 1.84543350000E-08 2.22601640000E-08 2.68508640000E-08 3.23882970000E-08 3.90677050000E-08 4.71245940000E-08 5.68430370000E-08 6.85656870000E-08 8.27058610000E-08 9.97621130000E-08 1.20335800000E-07 1.45152310000E-07 1.75086580000E-07 2.11194010000E-07 2.54747610000E-07 3.07282900000E-07 3.70652060000E-07 4.47089150000E-07 5.39288920000E-07 6.50501770000E-07 7.84648270000E-07 9.46457370000E-07 1.14163300000E-06 1.37705520000E-06 1.66102230000E-06 2.00354330000E-06 2.41669070000E-06 2.91502540000E-06 3.51610980000E-06 4.24112570000E-06 5.11562040000E-06 6.17040600000E-06 7.44264290000E-06 8.97714800000E-06 1.08279700000E-05 1.30602900000E-05 1.57527120000E-05 1.90000230000E-05 2.29165240000E-05 2.76400370000E-05 3.33367370000E-05 4.02069810000E-05 4.84923160000E-05 5.84839300000E-05 7.05328280000E-05 8.50620750000E-05 1.02581550000E-04 1.23705670000E-04 1.49174750000E-04 1.79880630000E-04 2.16897580000E-04 2.61519260000E-04 3.15303280000E-04 3.80124540000E-04 4.58239250000E-04 5.52361610000E-04 6.65755570000E-04 8.02344590000E-04 9.66842660000E-04 1.16491060000E-03 1.40334200000E-03 1.69028440000E-03 2.03550130000E-03 2.45068220000E-03 2.94980800000E-03 3.54958050000E-03 4.26992520000E-03 5.13457680000E-03 6.17175690000E-03 7.41495430000E-03 8.90381380000E-03 1.06851410000E-02 1.28140210000E-02 1.53550450000E-02 1.83836270000E-02 2.19873740000E-02 2.62674580000E-02 3.13398870000E-02 3.73365690000E-02 4.44059580000E-02 5.27130530000E-02 6.24384000000E-02 7.37756770000E-02 8.69273340000E-02 1.02097650000E-01 1.19482510000E-01 1.39255270000E-01 1.61547960000E-01 1.86427810000E-01 2.13869090000E-01 2.43721810000E-01 2.75679750000E-01 3.09252370000E-01 3.43747070000E-01 3.78269980000E-01 4.11754380000E-01 4.43024520000E-01 4.70897810000E-01 4.94320290000E-01 5.12518950000E-01 5.25142060000E-01 5.32351060000E-01 5.34827420000E-01 5.33669350000E-01 5.30174570000E-01 5.25531450000E-01 5.20478120000E-01 5.15049610000E-01 5.08620590000E-01 5.00444010000E-01 4.90356240000E-01 4.78484590000E-01 4.64856570000E-01 4.49242790000E-01 4.31026430000E-01 4.09216550000E-01 3.82918750000E-01 3.52268920000E-01 3.18778010000E-01 2.84453840000E-01 2.50846140000E-01 2.18847300000E-01 1.88907920000E-01 1.61253580000E-01 1.36004050000E-01 1.13222680000E-01 9.29315220000E-02 7.51130030000E-02 5.97081590000E-02 4.66157480000E-02 3.56939520000E-02 2.67651030000E-02 1.96231720000E-02 1.40433620000E-02 9.79285190000E-03 6.64162570000E-03 4.37230630000E-03 2.78811870000E-03 1.71836730000E-03 1.02119010000E-03 5.83717520000E-04 3.20079370000E-04 1.67900990000E-04 8.40029390000E-05 3.99579850000E-05 1.80099870000E-05 7.66407400000E-06 3.06741500000E-06 1.14991570000E-06 4.01999940000E-07 1.30435340000E-07 3.90800920000E-08 1.07524700000E-08 2.70095000000E-09 6.17657350000E-10 1.39480910000E-10 2.83642970000E-11 5.15905280000E-12 1.10415961886E-06 1.25117811880E-06 1.41777230450E-06 1.60654876348E-06 1.82046111774E-06 2.06285659724E-06 2.33752712157E-06 2.64877150134E-06 3.00145916243E-06 3.40110909102E-06 3.85397416512E-06 4.36714161408E-06 4.94864143115E-06 5.60757262820E-06 6.35424731821E-06 7.20035069140E-06 8.15912429096E-06 9.24557376922E-06 1.04767024970E-05 1.18717825737E-05 1.34526494619E-05 1.52440511332E-05 1.72740335487E-05 1.95743773664E-05 2.21811046623E-05 2.51350347170E-05 2.84824327416E-05 3.22757316555E-05 3.65743608533E-05 4.14456759803E-05 4.69660229245E-05 5.32219426517E-05 6.03115281936E-05 6.83459812337E-05 7.74513633963E-05 8.77705975493E-05 9.94657235283E-05 1.12720482126E-04 1.27743231487E-04 1.44770262101E-04 1.64069594259E-04 1.85945245865E-04 2.10742145878E-04 2.38851650111E-04 2.70717966182E-04 3.06845251574E-04 3.47806057484E-04 3.94250466841E-04 4.46917073169E-04 5.06645234217E-04 5.74389028304E-04 6.51233660922E-04 7.38413833193E-04 8.37335214488E-04 9.49598765291E-04 1.07702955338E-03 1.22170936184E-03 1.38601470099E-03 1.57266132389E-03 1.78475535523E-03 2.02585381310E-03 2.30003530777E-03 2.61198238425E-03 2.96707960103E-03 3.37152918381E-03 3.83248774619E-03 4.35823021591E-03 4.95834416451E-03 5.64396489774E-03 6.42805552440E-03 7.32574879051E-03 8.35475748896E-03 9.53587591749E-03 1.08935889022E-02 1.24568190942E-02 1.42598379665E-02 1.63433897709E-02 1.87560694155E-02 2.15560229065E-02 2.48130439209E-02 2.86111537291E-02 3.30518033292E-02 3.82578096318E-02 4.43782048714E-02 5.15942090413E-02 6.01265849119E-02 7.02445765473E-02 8.22768946189E-02 9.66249447221E-02 1.13778792215E-01 1.34336239940E-01 1.59025234826E-01 1.88730054040E-01 2.24521090629E-01 2.67687968238E-01 3.19775066002E-01 3.82617471350E-01 4.58374055668E-01 5.49552427028E-01 6.59017431165E-01 7.89971178402E-01 9.45887921774E-01 1.13037981986E+00 1.34696480030E+00 1.59869874433E+00 1.88763234667E+00 2.21405594243E+00 2.57551372249E+00 2.96561840970E+00 3.37278995395E+00 3.77919773663E+00 4.16039530496E+00 4.48634349926E+00 4.72454092519E+00 4.84553766577E+00 4.82998867349E+00 4.67482415549E+00 4.39516465276E+00 4.01977583711E+00 3.58168448358E+00 3.11046947443E+00 2.63234735911E+00 2.17014552619E+00 1.74210605073E+00 1.36115126974E+00 1.03472310169E+00 7.65131306643E-01 5.50339423217E-01 3.85077518211E-01 2.62104742689E-01 1.73419932442E-01 1.11266881423E-01 6.88588007798E-02 4.07758048393E-02 2.29375411383E-02 1.22224687797E-02 6.17366192166E-03 2.95868638655E-03 1.34453561769E-03 5.78174573681E-04 2.34540004865E-04 8.94188873099E-05 3.19075038249E-05 1.06085944566E-05 3.27070739916E-06 9.30314962341E-07 2.42812638617E-07 5.78186946523E-08 1.24843802849E-08 2.42853284004E-09 4.22659927940E-10 6.53278503228E-11 8.89679990209E-12 1.05856991281E-12 1.09044267538E-13 9.62988899506E-15 7.21371931637E-16 4.53102885780E-17 2.35691088898E-18 1.00779685890E-19 4.21816356162E-21 1.42402108833E-22 3.82399950602E-24 8.04832074905E-26 1.30690148174E-27 1.61010669160E-29 1.47841440850E-31 9.92713910284E-34 4.77709578370E-36 1.61241195211E-38 3.73094356884E-41 5.77576669068E-44 5.82887384091E-47 3.73038172538E-50 1.47011810706E-53