PAW_PBE Li 17Jan2003 1.00000000000000000 parameters from PSCTR are: VRHFIN =Li: s1p0 LEXCH = PE EATOM = 5.3001 eV, .3895 Ry TITEL = PAW_PBE Li 17Jan2003 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 7.010; ZVAL = 1.000 mass and valenz RCORE = 2.050 outmost cutoff radius RWIGS = 2.600; RWIGS = 1.376 wigner-seitz radius (au A) ENMAX = 140.000; ENMIN = 100.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 331.638 DEXC = -.010 RMAX = 4.263 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.094 radius for radial grids QCUT = -2.932; QGAM = 5.865 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.050 0 2.000 23 2.050 1 .000 23 2.050 2 .000 23 2.050 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 .267 .259 .254 .244 .239 .227 .215 .209 .196 .183 .176 .163 .150 .138 .126 .115 .105 .947E-01 .853E-01 .726E-01 .648E-01 .577E-01 .481E-01 .424E-01 .373E-01 .304E-01 .246E-01 .212E-01 .169E-01 .132E-01 .103E-01 .784E-02 .590E-02 .438E-02 .319E-02 .229E-02 .143E-02 .989E-03 .600E-03 .417E-03 .274E-03 .204E-03 .176E-03 .169E-03 .168E-03 .167E-03 .161E-03 .146E-03 .130E-03 .106E-03 .827E-04 .653E-04 .470E-04 .333E-04 .227E-04 .179E-04 .157E-04 .150E-04 .149E-04 .146E-04 .136E-04 .119E-04 .984E-05 .735E-05 .553E-05 .401E-05 .317E-05 .284E-05 .279E-05 .276E-05 .259E-05 .223E-05 .177E-05 .133E-05 .979E-06 .819E-06 .766E-06 .763E-06 .727E-06 .637E-06 .500E-06 .375E-06 .299E-06 .272E-06 .270E-06 .257E-06 .220E-06 .169E-06 .132E-06 .118E-06 .117E-06 .111E-06 .927E-07 .731E-07 .614E-07 .594E-07 .578E-07 .508E-07 .406E-07 .358E-07 END of PSCTR-controll parameters local part 90.7068474517883203 .26197235E+01 .26201361E+01 .26229277E+01 .26275712E+01 .26340528E+01 .26423522E+01 .26524428E+01 .26642906E+01 .26778542E+01 .26930845E+01 .27099248E+01 .27283107E+01 .27481708E+01 .27694272E+01 .27919963E+01 .28157896E+01 .28407143E+01 .28666746E+01 .28935717E+01 .29213048E+01 .29497715E+01 .29788681E+01 .30084898E+01 .30385312E+01 .30688867E+01 .30994504E+01 .31301170E+01 .31607816E+01 .31913410E+01 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.112829600246E-01 .119835990537E-01 .127263009300E-01 .135134552534E-01 .143475749131E-01 .152313013271E-01 .161674098047E-01 .171588150250E-01 .182085766240E-01 .193199048814E-01 .204961664974E-01 .217408904475E-01 .230577739031E-01 .244506882032E-01 .259236848622E-01 .274810015961E-01 .291270683481E-01 .308665132932E-01 .327041687996E-01 .346450773224E-01 .366944972042E-01 .388579083543E-01 .411410177757E-01 .435497649108E-01 .460903267684E-01 .487691227990E-01 .515928194779E-01 .545683345575E-01 .577028409455E-01 .610037701633E-01 .644788153390E-01 .681359336836E-01 .719833483993E-01 .760295499644E-01 .802832967375E-01 .847536148213E-01 .894497971225E-01 .943814015418E-01 .995582482273E-01 .104990415818E+00 .110688236605E+00 .116662290534E+00 .122923397972E+00 .129482611162E+00 .136351204268E+00 .143540661968E+00 .151062666468E+00 .158929082910E+00 .167151943062E+00 .175743427265E+00 .184715844554E+00 .194081610937E+00 .203853225800E+00 .214043246447E+00 .224664260803E+00 .235728858334E+00 .247249599290E+00 .259238982395E+00 .271709411171E+00 .284673159098E+00 .298142333865E+00 .312128840978E+00 .326644347001E+00 .341700242677E+00 .357307606097E+00 .373477165975E+00 .390219264876E+00 .407543821956E+00 .425460294384E+00 .443977636131E+00 .463104252230E+00 .482847945939E+00 .503215855638E+00 .524214377695E+00 .545849071207E+00 .568124540542E+00 .591044292134E+00 .614610563211E+00 .638824122019E+00 .663684041700E+00 .689187452915E+00 .715329283067E+00 .742101991784E+00 .769495312006E+00 .797496002658E+00 .826087611754E+00 .855250238953E+00 .884960278595E+00 .915190130643E+00 .945907916680E+00 .977077391064E+00 .100865860194E+01 .104061057781E+01 .107289842090E+01 .110550804064E+01 .113846991326E+01 .117188365419E+01 .120591486961E+01 .124072521428E+01 .127635545327E+01 .131268071596E+01 .134948681218E+01 .138655919216E+01 End of Dataset PAW_PBE Ge 05Jan2001 4.00000000000000000 parameters from PSCTR are: VRHFIN =Ge: s2p2 LEXCH = PE EATOM = 104.9960 eV, 7.7170 Ry TITEL = PAW_PBE Ge 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.170 partial core radius POMASS = 72.610; ZVAL = 4.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 173.807; ENMIN = 130.355 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 385.843 DEXC = -.138 RMAX = 3.497 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.318 radius for radial grids QCUT = -3.574; QGAM = 7.148 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.300 0 .000 23 2.300 1 .000 23 2.300 1 .000 23 2.300 2 .000 23 2.300 3 -.100 7 2.300 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 12.7 11.4 10.8 9.72 9.20 8.22 7.33 6.92 6.15 5.45 5.13 4.54 4.01 3.54 3.12 2.74 2.41 2.12 1.86 1.52 1.34 1.17 .958 .838 .733 .600 .490 .429 .350 .286 .233 .190 .155 .126 .103 .833E-01 .628E-01 .506E-01 .378E-01 .302E-01 .223E-01 .163E-01 .118E-01 .851E-02 .611E-02 .441E-02 .323E-02 .230E-02 .186E-02 .155E-02 .140E-02 .134E-02 .128E-02 .123E-02 .113E-02 .102E-02 .897E-03 .745E-03 .605E-03 .489E-03 .403E-03 .346E-03 .311E-03 .287E-03 .272E-03 .253E-03 .228E-03 .199E-03 .165E-03 .139E-03 .118E-03 .104E-03 .959E-04 .892E-04 .809E-04 .720E-04 .614E-04 .521E-04 .448E-04 .406E-04 .373E-04 .340E-04 .300E-04 .255E-04 .219E-04 .195E-04 .179E-04 .161E-04 .141E-04 .121E-04 .105E-04 .961E-05 .866E-05 .765E-05 .657E-05 .579E-05 .523E-05 .472E-05 .407E-05 .357E-05 END of PSCTR-controll parameters local part 81.2582175088937078 .47783069E+02 .47786718E+02 .47789012E+02 .47792795E+02 .47798006E+02 .47804555E+02 .47812324E+02 .47821161E+02 .47830878E+02 .47841252E+02 .47852022E+02 .47862894E+02 .47873538E+02 .47883590E+02 .47892663E+02 .47900342E+02 .47906190E+02 .47909754E+02 .47910565E+02 .47908140E+02 .47901984E+02 .47891593E+02 .47876453E+02 .47856039E+02 .47829820E+02 .47797260E+02 .47757816E+02 .47710941E+02 .47656090E+02 .47592719E+02 .47520284E+02 .47438253E+02 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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.850 outmost cutoff radius RWIGS = 1.700; RWIGS = .900 wigner-seitz radius (au A) ENMAX = 282.841; ENMIN = 212.131 eV RCLOC = .804 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 412.352 DEXC = .000 RMAX = 2.742 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.878 radius for radial grids QCUT = -4.559; QGAM = 9.119 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.500 0 .000 23 1.500 1 .000 23 1.850 1 .000 23 1.850 2 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 118. 115. 114. 111. 109. 106. 103. 101. 98.3 95.1 93.4 90.1 86.9 83.6 80.3 77.0 73.8 70.6 67.5 62.8 59.8 56.9 52.6 49.8 47.1 43.3 39.6 37.2 33.9 30.7 27.8 25.0 22.5 20.1 17.9 15.9 13.5 11.9 9.93 8.65 7.14 5.85 4.75 3.82 3.05 2.40 1.87 1.35 1.02 .709 .481 .346 .225 .143 .816E-01 .519E-01 .347E-01 .244E-01 .202E-01 .187E-01 .179E-01 .169E-01 .155E-01 .132E-01 .111E-01 .861E-02 .646E-02 .479E-02 .345E-02 .272E-02 .223E-02 .193E-02 .172E-02 .151E-02 .126E-02 .104E-02 .824E-03 .657E-03 .539E-03 .478E-03 .432E-03 .387E-03 .330E-03 .260E-03 .197E-03 .152E-03 .129E-03 .122E-03 .119E-03 .109E-03 .899E-04 .691E-04 .505E-04 .424E-04 .406E-04 .400E-04 .358E-04 .293E-04 .223E-04 .184E-04 END of PSCTR-controll parameters local part 102.045203383261864 .18148979E+02 .18147652E+02 .18143678E+02 .18137058E+02 .18127794E+02 .18115892E+02 .18101356E+02 .18084196E+02 .18064418E+02 .18042034E+02 .18017055E+02 .17989493E+02 .17959362E+02 .17926677E+02 .17891456E+02 .17853715E+02 .17813474E+02 .17770754E+02 .17725575E+02 .17677962E+02 .17627937E+02 .17575528E+02 .17520759E+02 .17463660E+02 .17404259E+02 .17342588E+02 .17278677E+02 .17212560E+02 .17144271E+02 .17073846E+02 .17001321E+02 .16926734E+02 .16850124E+02 .16771532E+02 .16690997E+02 .16608564E+02 .16524275E+02 .16438176E+02 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