mirror of https://github.com/abinit/abinit.git
9617 lines
682 KiB
XML
9617 lines
682 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<!-- PAW-XML specification: http://esl.cecam.org/Paw-xml -->
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<atom symbol="As" Z="33.00" core="28.00" valence="5.00"/>
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<xc_functional type="GGA" name="PBE"/>
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<generator type="scalar-relativistic" name="atompaw-4.1.0.1"/>
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<!-- Atompaw 4.1.0.1
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Contact info: Natalie Holzwarth
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email: natalie@wfu.edu, web: pwpaw.wfu.edu
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Energy units=Hartree, length units=bohr
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PAW functions generated on 08/01/2018, 14:57:44.180
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The input file is available at the end of this file
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Atompaw -->
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<ae_energy kinetic=" 2.30433799634691604E+03" xc=" -8.36057673833665689E+01"
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electrostatic=" -4.48153876895183294E+03" total=" -2.26080653998828211E+03"/>
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<core_energy kinetic=" 2.29301835560440031E+03"/>
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<paw_radius rc=" 2.10391911655065"/>
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<valence_states>
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<state n=" 4" l="0" f=" 2.0000000E+00" rc=" 2.0000037236" e="-5.3265327E-01" id= "As1"/>
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<state l="0" rc=" 2.0000037236" e=" 2.5000000E-01" id= "As2"/>
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<state n=" 4" l="1" f=" 3.0000000E+00" rc=" 1.8073151883" e="-1.9091332E-01" id= "As3"/>
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<state l="1" rc=" 1.8073151883" e=" 5.0000000E-01" id= "As4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 2.5579036841475903E-04" d=" 8.4410821576870482E-03" istart="0" iend=" 1499" id="log1">
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<values>
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|
|
1.1384134009385483E-08 9.7535827633151819E-09 8.3468036342294291E-09
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|
7.1345099683620265E-09 6.0910486547033460E-09 5.1939761187260107E-09
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|
4.4236803505094501E-09 3.7630443909631929E-09 3.1971471057358430E-09
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|
2.7129974516963676E-09 2.2992987873253176E-09 1.9462400976464397E-09
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|
1.6453112981170488E-09 1.3891400517769062E-09 1.1713477814751556E-09
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|
9.8642278564232714E-10 8.2960857327567796E-10 6.9680572292775393E-10
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5.8448574283211149E-10 4.8961556610465866E-10 4.0959145739878112E-10
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3.4218123657761786E-10 2.8547384194475274E-10 2.3783536133095810E-10
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1.9787075479387769E-10 1.6439057871558637E-10 1.3638209848842260E-10
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1.1298424651563597E-10 9.3465944620912244E-11 7.7207365809325462E-11
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6.3683760253239554E-11 5.2451514945554564E-11 4.3136156181341575E-11
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3.5422039368161935E-11 2.9043502057210551E-11 2.3777283927582874E-11
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1.9436042106075576E-11 1.5862811994840670E-11 1.2926283009214554E-11
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1.0516775570891300E-11 8.5428206046372570E-12 6.9282558737308653E-12
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5.6097649623512288E-12 4.5347947543839957E-12 3.6597960314109474E-12
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2.9487394650986920E-12 2.3718659426122332E-12 1.9046359559186295E-12
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1.5268478121229608E-12 1.2218987760104879E-12 9.7616702107624652E-13
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7.7849551544286608E-13 6.1976176967514768E-13 4.9251978247090715E-13
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3.9070258859545776E-13 3.0937558618024865E-13 2.4453233712119682E-13
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1.9292582942493696E-13 1.5192929427625972E-13 1.1942160981651041E-13
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9.3693121213605701E-14 7.3368382651958205E-14 5.7342898811215047E-14
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4.4731426345024471E-14 3.4825802880025799E-14 2.7060613405759136E-14
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2.0985291328252349E-14 1.6241492258821920E-14 1.2544779962409361E-14
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9.6698319223357083E-15 7.4385119225478384E-15 5.7102733633085037E-15
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4.3744535041457347E-15 3.3440986871137231E-15 2.5510265595003081E-15
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1.9418856910957827E-15 1.4750177089033696E-15 1.1179637854930316E-15
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8.4548738759450942E-16 6.3800976780337276E-16 4.8037472454916214E-16
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3.6087546435998367E-16 2.7048964204754054E-16 2.0227938164585668E-16
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1.5092175167994209E-16 1.1234216097452297E-16 8.3428767633358619E-17
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6.1810510530876254E-17 4.5684990111859051E-17 3.3685315748386231E-17
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2.4777341011211305E-17 1.8180540548746155E-17 1.3307235931704648E-17
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9.7160282821009845E-18 7.0762037833652728E-18 5.1405934822963230E-18
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3.7249307420738647E-18 2.6921900670684658E-18 1.9407352323225856E-18
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1.3953730230002633E-18 1.0006175952762938E-18 7.1563235607463394E-19
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5.1044150107992829E-19 3.6309998859266630E-19 2.5758509636791054E-19
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1.8222978811675245E-19 1.2856180760037569E-19 9.0445770682456948E-20
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6.3450916122488992E-20 4.4386451646052184E-20 3.0961024745174694E-20
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2.1533864373345059E-20 1.4933433063871577E-20 1.0325654412283286E-20
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7.1184405176839652E-21 4.8927215572028380E-21 3.3527674489814150E-21
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2.2905115300352997E-21 1.5600064342336870E-21 1.0591898105973194E-21
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7.1690769323739803E-22 4.8370789687460850E-22 3.2532838307574655E-22
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2.1810610594801928E-22 1.4575012568474592E-22 9.7080800559776820E-23
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6.4450903307680564E-23 4.2646536503420422E-23 2.8124536155992112E-23
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1.8485085307038050E-23 1.2108199742354622E-23 7.9040040592096687E-24
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5.1417566719423253E-24 3.3331886459599199E-24 2.1531752905542887E-24
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1.3859801295612694E-24 8.8895471366768819E-25 5.6811213934947417E-25
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3.6174869359781886E-25 2.2950116872336243E-25 1.4506221486848268E-25
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9.1348518715188549E-26 5.7307667367515933E-26 3.5815751519104470E-26
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2.2298286976222755E-26 1.3829003599896331E-26 8.5431489497200516E-27
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5.2570049792343962E-27 3.2220896515860631E-27 1.9669850147386846E-27
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1.1959525145085000E-27 7.2420480928732847E-28 4.3674552127774267E-28
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2.6230102040539744E-28 1.5687751955765784E-28 9.3431921849445729E-29
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5.5410003211970498E-29 3.2720787918272011E-29 1.9239166024616297E-29
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1.1263146622915848E-29 6.5649012652445047E-30 3.8095655403326156E-30
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2.2008233135458681E-30 1.2657295910274544E-30 7.2464637994356315E-31
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4.1297525432778072E-31 2.3427058922799338E-31 1.3227882717612869E-31
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7.4340344625682005E-32 4.1581789116828273E-32 2.3147745167055878E-32
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1.2824000856731614E-32 7.0701717774616489E-33 3.8789133775228424E-33
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2.1176093273919384E-33 1.1503210031093711E-33 6.2174364663152903E-34
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3.3435225508793340E-34 1.7888712768313376E-34 9.5217558325930798E-35
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5.0419569085594789E-35 2.6558663808906874E-35 1.3916147349901129E-35
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7.2530064014354910E-36 3.7599643219254192E-36 1.9386357572952229E-36
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9.9411262567195017E-37 5.0696935982871755E-37 2.5710723261181448E-37
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1.2966204604513781E-37 6.5021473348245416E-38 3.2420916795542064E-38
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1.6073014729354684E-38 7.9223093896977479E-39 3.8821053972410799E-39
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1.8911344025308878E-39 9.1578878461440184E-40 4.4082297281447401E-40
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2.1091478692875901E-40 1.0030013179950554E-40 4.7405116140236879E-41
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2.2266684296356859E-41 1.0393689283473811E-41 4.8210849825792685E-42
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2.2220695764914128E-42 1.0176191212684075E-42 4.6302483506699182E-43
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2.0931118434491816E-43 9.4000488144294999E-44 4.1936629282829379E-44
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1.8585512570152170E-44 8.1827315035465637E-45 3.5783010141794974E-45
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1.5540770307418151E-45 6.7028581067017587E-46 2.8708719663688125E-46
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 2.1039191165506512">
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2.0410328312043188E+01 2.0410328311959873E+01 2.0410328311705829E+01
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
</projector_function>
|
|
<kinetic_energy_differences>
|
|
2.6738442182600939E+00 2.1895219079287063E+01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 2.1895219079287063E+01 1.7780930572478871E+02
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 1.2856451012881456E+00 4.2973189680894048E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 4.2973189680894048E+00
|
|
1.4324771982634479E+01
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-1.4804322892936828E-01 -1.1485771676054601E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -1.1485771676054601E+00 -9.0822090761046752E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -7.9158215505843510E-02 -2.5066551129377962E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -2.5066551129377962E-01
|
|
-8.0627374409440145E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -8.0403335432085981E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
As 33 ! Definition of material
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 1500
|
|
4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
4 1 3
|
|
3 2 10.0
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
v
|
|
c
|
|
2 ! Max. l for partial waves basis
|
|
2.1 1.8 2.1 1.25 ! r_PAW radius
|
|
y ! Do we add an additional s partial wave ? no
|
|
0.5
|
|
n
|
|
y
|
|
1.0
|
|
n ! Do we add an additional p partial wave ? no
|
|
n ! Do we add an additional d partial wave ? no
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape ! Scheme for PS partial waves and projectors
|
|
2 -0.30 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
2.0 ! r_c matching radius for first s partial wav
|
|
2.0 ! r_c matching radius for second s partial wave
|
|
1.8 ! r_c matching radius for first p partial wave
|
|
1.8 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|