Generated using ld1 code (trou) Author: P. Giannozzi Generation date: 2001? Info: Bromine PW91 4S1.50 4P4.50 4D0.50, l=1 local, Martins-Troullier 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 0 0 1.50 1.34000000000 0.00000000000 0.00000000000 4P 0 1 4.50 1.56000000000 0.00000000000 0.00000000000 4D 0 2 0.50 3.14000000000 0.00000000000 0.00000000000 0 Version Number Br 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 313 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 1.50 4P 1 4.50 4D 2 0.50 9.58464651150E-06 1.00760618465E-05 1.05926725845E-05 1.11357705215E-05 1.17067136851E-05 1.23069297307E-05 1.29379195111E-05 1.36012608292E-05 1.42986123840E-05 1.50317179176E-05 1.58024105757E-05 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-1.20630199102E-02 -2.95334053334E-03 6.15304599569E-03 1.26117552017E-02 1.46028654936E-02 1.18576168228E-02 6.20868630728E-03 1.30014096544E-03 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 Number of nonzero Dij 1 1 2.43611210474E+01 2 2 1.69303990149E+02 4S 0 1.50 Wavefunction 2.77362410000E-06 2.91583090000E-06 3.06532870000E-06 3.22249150000E-06 3.38771210000E-06 3.56140380000E-06 3.74400090000E-06 3.93596000000E-06 4.13776090000E-06 4.34990850000E-06 4.57293310000E-06 4.80739230000E-06 5.05387260000E-06 5.31299020000E-06 5.58539310000E-06 5.87176230000E-06 6.17281400000E-06 6.48930090000E-06 6.82201450000E-06 7.17178660000E-06 7.53949200000E-06 7.92605000000E-06 8.33242730000E-06 8.75964000000E-06 9.20875630000E-06 9.68089940000E-06 1.01772500000E-05 1.06990480000E-05 1.12476000000E-05 1.18242770000E-05 1.24305210000E-05 1.30678470000E-05 1.37378500000E-05 1.44422050000E-05 1.51826720000E-05 1.59611050000E-05 1.67794480000E-05 1.76397490000E-05 1.85441580000E-05 1.94949370000E-05 2.04944640000E-05 2.15452380000E-05 2.26498860000E-05 2.38111700000E-05 2.50319950000E-05 2.63154130000E-05 2.76646330000E-05 2.90830290000E-05 3.05741480000E-05 3.21417180000E-05 3.37896600000E-05 3.55220930000E-05 3.73433490000E-05 3.92579840000E-05 4.12707840000E-05 4.33867820000E-05 4.56112700000E-05 4.79498100000E-05 5.04082500000E-05 5.29927360000E-05 5.57097320000E-05 5.85660320000E-05 6.15687770000E-05 6.47254760000E-05 6.80440220000E-05 7.15327150000E-05 7.52002760000E-05 7.90558780000E-05 8.31091600000E-05 8.73702590000E-05 9.18498290000E-05 9.65590720000E-05 1.01509760000E-04 1.06714280000E-04 1.12185640000E-04 1.17937530000E-04 1.23984320000E-04 1.30341130000E-04 1.37023870000E-04 1.44049240000E-04 1.51434800000E-04 1.59199040000E-04 1.67361360000E-04 1.75942170000E-04 1.84962920000E-04 1.94446190000E-04 2.04415670000E-04 2.14896300000E-04 2.25914290000E-04 2.37497190000E-04 2.49673950000E-04 2.62475040000E-04 2.75932460000E-04 2.90079860000E-04 3.04952620000E-04 3.20587920000E-04 3.37024880000E-04 3.54304590000E-04 3.72470260000E-04 3.91567310000E-04 4.11643510000E-04 4.32749060000E-04 4.54936730000E-04 4.78262020000E-04 5.02783240000E-04 5.28561730000E-04 5.55661950000E-04 5.84151680000E-04 6.14102150000E-04 6.45588280000E-04 6.78688810000E-04 7.13486530000E-04 7.50068460000E-04 7.88526090000E-04 8.28955620000E-04 8.71458160000E-04 9.16140040000E-04 9.63113000000E-04 1.01249460000E-03 1.06440820000E-03 1.11898390000E-03 1.17635810000E-03 1.23667440000E-03 1.30008360000E-03 1.36674450000E-03 1.43682380000E-03 1.51049700000E-03 1.58794840000E-03 1.66937190000E-03 1.75497120000E-03 1.84496080000E-03 1.93956590000E-03 2.03902340000E-03 2.14358250000E-03 2.25350500000E-03 2.36906650000E-03 2.49055640000E-03 2.61827930000E-03 2.75255540000E-03 2.89372160000E-03 3.04213190000E-03 3.19815880000E-03 3.36219410000E-03 3.53464960000E-03 3.71595890000E-03 3.90657760000E-03 4.10698540000E-03 4.31768660000E-03 4.53921200000E-03 4.77212000000E-03 5.01699810000E-03 5.27446490000E-03 5.54517100000E-03 5.82980170000E-03 6.12907810000E-03 6.44375950000E-03 6.77464580000E-03 7.12257910000E-03 7.48844690000E-03 7.87318400000E-03 8.27777600000E-03 8.70326160000E-03 9.15073640000E-03 9.62135600000E-03 1.01163400000E-02 1.06369750000E-02 1.11846210000E-02 1.17607150000E-02 1.23667740000E-02 1.30044040000E-02 1.36753050000E-02 1.43812770000E-02 1.51242270000E-02 1.59061770000E-02 1.67292750000E-02 1.75958010000E-02 1.85081820000E-02 1.94690020000E-02 2.04810110000E-02 2.15471500000E-02 2.26705580000E-02 2.38545960000E-02 2.51028650000E-02 2.64192340000E-02 2.78078620000E-02 2.92732330000E-02 3.08201870000E-02 3.24539630000E-02 3.41802390000E-02 3.60051910000E-02 3.79355440000E-02 3.99786480000E-02 4.21425490000E-02 4.44360850000E-02 4.68689850000E-02 4.94519950000E-02 5.21970130000E-02 5.51172540000E-02 5.82274380000E-02 6.15440070000E-02 6.50853860000E-02 6.88722740000E-02 7.29280020000E-02 7.72789290000E-02 8.19549250000E-02 8.69899270000E-02 9.24225830000E-02 9.82970130000E-02 1.04663690000E-01 1.11580460000E-01 1.19113730000E-01 1.27339810000E-01 1.36346480000E-01 1.46234690000E-01 1.57120500000E-01 1.69137120000E-01 1.82436990000E-01 1.97193840000E-01 2.13604360000E-01 2.31889170000E-01 2.52292490000E-01 2.75079610000E-01 3.00530930000E-01 3.28930860000E-01 3.60549380000E-01 3.95613740000E-01 4.34267420000E-01 4.76514340000E-01 5.22148120000E-01 5.70670180000E-01 6.21207390000E-01 6.72449510000E-01 7.22637290000E-01 7.69638170000E-01 8.11140010000E-01 8.44963030000E-01 8.69429310000E-01 8.83643870000E-01 8.87461690000E-01 8.81140030000E-01 8.65175930000E-01 8.40285780000E-01 8.07379880000E-01 7.67527970000E-01 7.21918600000E-01 6.71814970000E-01 6.18510220000E-01 5.63284550000E-01 5.07365270000E-01 4.51893270000E-01 3.97894680000E-01 3.46258710000E-01 2.97721080000E-01 2.52852720000E-01 2.12054140000E-01 1.75556200000E-01 1.43428660000E-01 1.15596950000E-01 9.18659830000E-02 7.19487450000E-02 5.54962030000E-02 4.21250190000E-02 3.14405750000E-02 2.30541750000E-02 1.65948880000E-02 1.17177690000E-02 8.11032080000E-03 5.49776410000E-03 3.64627470000E-03 2.36328220000E-03 1.49493260000E-03 9.21682120000E-04 5.53099340000E-04 3.22624140000E-04 1.82670020000E-04 1.00255130000E-04 5.32582600000E-05 2.73435820000E-05 1.35466620000E-05 6.46565780000E-06 2.96802300000E-06 1.30802730000E-06 5.52201490000E-07 2.22604630000E-07 8.53392270000E-08 3.09870700000E-08 1.06237170000E-08 3.43105200000E-09 1.04157540000E-09 2.96439040000E-10 7.88931200000E-11 1.95043740000E-11 4.40351960000E-12 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 4P 1 4.50 Wavefunction 4.91299800000E-11 5.42970250000E-11 6.00074930000E-11 6.63185360000E-11 7.32933170000E-11 8.10016420000E-11 8.95206590000E-11 9.89356290000E-11 1.09340780000E-10 1.20840250000E-10 1.33549130000E-10 1.47594620000E-10 1.63117280000E-10 1.80272470000E-10 1.99231890000E-10 2.20185290000E-10 2.43342380000E-10 2.68934920000E-10 2.97219060000E-10 3.28477860000E-10 3.63024180000E-10 4.01203760000E-10 4.43398730000E-10 4.90031380000E-10 5.41568430000E-10 5.98525680000E-10 6.61473170000E-10 7.31040920000E-10 8.07925160000E-10 8.92895390000E-10 9.86802020000E-10 1.09058490000E-09 1.20528270000E-09 1.33204340000E-09 1.47213560000E-09 1.62696150000E-09 1.79807050000E-09 1.98717520000E-09 2.19616830000E-09 2.42714130000E-09 2.68240600000E-09 2.96451710000E-09 3.27629810000E-09 3.62086940000E-09 4.00167950000E-09 4.42253980000E-09 4.88766240000E-09 5.40170230000E-09 5.96980430000E-09 6.59765410000E-09 7.29153550000E-09 8.05839300000E-09 8.90590150000E-09 9.84254340000E-09 1.08776930000E-08 1.20217100000E-08 1.32860440000E-08 1.46833490000E-08 1.62276110000E-08 1.79342830000E-08 1.98204480000E-08 2.19049830000E-08 2.42087500000E-08 2.67548070000E-08 2.95686340000E-08 3.26783950000E-08 3.61152120000E-08 3.99134820000E-08 4.41112190000E-08 4.87504370000E-08 5.38775650000E-08 5.95439180000E-08 6.58062060000E-08 7.27271060000E-08 8.03758820000E-08 8.88290880000E-08 9.81713240000E-08 1.08496090000E-07 1.19906730000E-07 1.32517430000E-07 1.46454410000E-07 1.61857150000E-07 1.78879820000E-07 1.97692770000E-07 2.18484300000E-07 2.41462500000E-07 2.66857330000E-07 2.94922960000E-07 3.25940280000E-07 3.60219720000E-07 3.98104360000E-07 4.39973360000E-07 4.86245770000E-07 5.37384680000E-07 5.93901930000E-07 6.56363140000E-07 7.25393460000E-07 8.01683760000E-07 8.85997580000E-07 9.79178770000E-07 1.08215990000E-06 1.19597170000E-06 1.32175310000E-06 1.46076310000E-06 1.61439300000E-06 1.78418020000E-06 1.97182410000E-06 2.17920260000E-06 2.40839140000E-06 2.66168420000E-06 2.94161610000E-06 3.25098860000E-06 3.59289820000E-06 3.97076670000E-06 4.38837600000E-06 4.84990580000E-06 5.35997500000E-06 5.92368880000E-06 6.54668890000E-06 7.23521060000E-06 7.99614480000E-06 8.83710740000E-06 9.76651480000E-06 1.07936690000E-05 1.19288500000E-05 1.31834200000E-05 1.45699340000E-05 1.61022690000E-05 1.77957620000E-05 1.96673620000E-05 2.17358000000E-05 2.40217780000E-05 2.65481760000E-05 2.93402790000E-05 3.24260320000E-05 3.58363170000E-05 3.96052680000E-05 4.37706050000E-05 4.83740180000E-05 5.34615810000E-05 5.90842120000E-05 6.52981860000E-05 7.21656970000E-05 7.97554790000E-05 8.81434970000E-05 9.74137040000E-05 1.07658880000E-04 1.18981580000E-04 1.31495120000E-04 1.45324740000E-04 1.60608880000E-04 1.77500510000E-04 1.96168710000E-04 2.16800320000E-04 2.39601860000E-04 2.64801550000E-04 2.92651650000E-04 3.23430910000E-04 3.57447440000E-04 3.95041740000E-04 4.36590130000E-04 4.82508540000E-04 5.33256640000E-04 5.89342450000E-04 6.51327460000E-04 7.19832230000E-04 7.95542610000E-04 8.79216620000E-04 9.71692040000E-04 1.07389480000E-03 1.18684840000E-03 1.31168380000E-03 1.44965130000E-03 1.60213250000E-03 1.77065480000E-03 1.95690630000E-03 2.16275250000E-03 2.39025600000E-03 2.64169610000E-03 2.91959250000E-03 3.22673030000E-03 3.56618810000E-03 3.94136910000E-03 4.35603510000E-03 4.81434480000E-03 5.32089550000E-03 5.88076960000E-03 6.49958610000E-03 7.18355710000E-03 7.93955120000E-03 8.77516270000E-03 9.69878900000E-03 1.07197160000E-02 1.18482130000E-02 1.30956350000E-02 1.44745440000E-02 1.59988310000E-02 1.76838650000E-02 1.95466450000E-02 2.16059790000E-02 2.38826770000E-02 2.63997650000E-02 2.91827250000E-02 3.22597560000E-02 3.56620710000E-02 3.94242140000E-02 4.35844210000E-02 4.81850130000E-02 5.32728240000E-02 5.88996760000E-02 6.51228930000E-02 7.20058480000E-02 7.96185570000E-02 8.80382920000E-02 9.73502030000E-02 1.07647930000E-01 1.19034160000E-01 1.31621060000E-01 1.45530470000E-01 1.60893850000E-01 1.77851510000E-01 1.96551250000E-01 2.17145610000E-01 2.39787630000E-01 2.64624270000E-01 2.91786730000E-01 3.21377000000E-01 3.53449450000E-01 3.87986990000E-01 4.24871450000E-01 4.63848920000E-01 5.04492720000E-01 5.46169060000E-01 5.88013860000E-01 6.28932470000E-01 6.67635920000E-01 7.02724690000E-01 7.32821960000E-01 7.56739650000E-01 7.73634990000E-01 7.83091720000E-01 7.85059900000E-01 7.79703750000E-01 7.67336660000E-01 7.48406780000E-01 7.23481030000E-01 6.93226060000E-01 6.58387610000E-01 6.19769340000E-01 5.78211970000E-01 5.34573030000E-01 4.89707170000E-01 4.44445760000E-01 3.99575130000E-01 3.55813590000E-01 3.13788830000E-01 2.74019310000E-01 2.36902830000E-01 2.02714990000E-01 1.71617700000E-01 1.43675260000E-01 1.18873980000E-01 9.71400480000E-02 7.83519500000E-02 6.23461200000E-02 4.89189190000E-02 3.78310490000E-02 2.88184260000E-02 2.16078060000E-02 1.59318160000E-02 1.15395070000E-02 8.20202900000E-03 5.71512170000E-03 3.90010550000E-03 2.60413230000E-03 1.69972240000E-03 1.08345090000E-03 6.73807890000E-04 4.08440340000E-04 2.41072830000E-04 1.38401940000E-04 7.71958440000E-05 4.17563910000E-05 2.18380080000E-05 1.09986690000E-05 5.31593610000E-06 2.46041230000E-06 1.08922980000E-06 4.60731520000E-07 1.85936300000E-07 7.14575310000E-08 2.60934010000E-08 9.02996270000E-09 2.95379480000E-09 9.08991470000E-10 2.61044750000E-10 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 4D 2 0.50 Wavefunction 1.27343200000E-16 1.47951690000E-16 1.71895340000E-16 1.99713890000E-16 2.32034440000E-16 2.69585550000E-16 3.13213730000E-16 3.63902430000E-16 4.22794310000E-16 4.91216900000E-16 5.70712620000E-16 6.63073460000E-16 7.70381450000E-16 8.95055550000E-16 1.03990620000E-15 1.20819860000E-15 1.40372650000E-15 1.63089760000E-15 1.89483260000E-15 2.20148140000E-15 2.55775650000E-15 2.97168910000E-15 3.45261010000E-15 4.01136070000E-15 4.66053620000E-15 5.41477060000E-15 6.29106590000E-15 7.30917570000E-15 8.49205070000E-15 9.86635520000E-15 1.14630690000E-14 1.33181870000E-14 1.54735250000E-14 1.79776710000E-14 2.08870740000E-14 2.42673180000E-14 2.81946010000E-14 3.27574530000E-14 3.80587310000E-14 4.42179360000E-14 5.13739130000E-14 5.96879710000E-14 6.93475280000E-14 8.05703330000E-14 9.36093720000E-14 1.08758570000E-13 1.26359440000E-13 1.46808720000E-13 1.70567400000E-13 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