Hi, you use norm-conserving pseudos, therefore your ecut/ecutwfc are not correct. (ecut is very low, ecutrho should not be set by hand).
On Mon, Dec 21, 2009 at 12:00 PM, mohamed sabri majdoub <majdoub at gmail.com> wrote: > Dear Pwscf user, > > I am trying to achieve relaxation of 1 layer of graphene on bilayer BN. I am > using 40 processors. > However, I am not able to reach convergence. I tried to increase ecutwfc > from 25 to 30, ecutrho from 250 to 300. Also, I tried using 'cg' mode > instead of 'david' algorithm, mixing_mode = 'local-TF', and reducing > conv_thr from default to 1.D-5 and 1.D-4. But, convergence is not achieved. > Either it stays running for ever, or stop after a while. > Could you pleas help with this calculation. Your suggestions and help are > highly appreciated. Thank you inadvance. > > Here is a sample of the output file: > --------------------------------------------------------------------------------------------------------------------------------------------------------------------- > ............................................. > > ?the Fermi energy is???? 0.6876 ev > > !??? total energy????????????? =? -869.39400388 Ry > ???? Harris-Foulkes estimate?? =? -869.39395818 Ry > ???? estimated scf accuracy??? <???? 0.00000005 Ry > > ???? The total energy is the sum of the following terms: > > ???? one-electron contribution =-11231.22009619 Ry > ???? hartree contribution????? =? 5691.19012576 Ry > ???? xc contribution?????????? =? -255.73750085 Ry > ???? ewald contribution??????? =? 4926.37346740 Ry > ???? smearing contrib. (-TS)?? =???? 0.00000000 Ry > > ???? convergence has been achieved in?? 9 iterations > > ???? Forces acting on atoms (Ry/au): > > ???? atom?? 1 type? 1?? force =???? 0.00011088?? -0.00065304?? -0.00103877 > ???? atom?? 2 type? 1?? force =??? -0.00022395??? 0.00081219?? -0.00104134 > ???? atom?? 3 type? 1?? force =???? 0.00021000?? -0.00084527?? -0.00105019 > ???? atom?? 4 type? 1?? force =???? 0.00119892?? -0.00035183?? -0.00104665 > ???? atom?? 5 type? 1?? force =??? -0.00184192?? -0.00038828?? -0.00113477 > ???? atom?? 6 type? 1?? force =??? -0.00038293?? -0.00112440?? -0.00114180 > ???? atom?? 7 type? 1?? force =???? 0.00005921??? 0.00071395?? -0.00114073 > ???? atom?? 8 type? 1?? force =???? 0.00049597??? 0.00059147?? -0.00104299 > ???? atom?? 9 type? 1?? force =??? -0.00034360?? -0.00081840?? -0.00105115 > ???? atom? 10 type? 1?? force =??? -0.00003603??? 0.00063828?? -0.00104436 > ???? atom? 11 type? 1?? force =???? 0.00103004??? 0.00039896?? -0.00105379 > ???? atom? 12 type? 1?? force =??? -0.00011365??? 0.00086060?? -0.00104572 > ???? atom? 13 type? 1?? force =???? 0.00155737??? 0.00035585?? -0.00105257 > ???? atom? 14 type? 1?? force =???? 0.00129408?? -0.00035678?? -0.00105119 > ???? atom? 15 type? 1?? force =???? 0.00020134?? -0.00058471?? -0.00104354 > ???? atom? 16 type? 1?? force =???? 0.00008227?? -0.00073252?? -0.00115227 > ???? atom? 17 type? 1?? force =???? 0.00010912??? 0.00073818?? -0.00114516 > ???? atom? 18 type? 1?? force =??? -0.00033300?? -0.00104104?? -0.00114566 > ???? atom? 19 type? 1?? force =??? -0.00180151?? -0.00037723?? -0.00113755 > ???? atom? 20 type? 1?? force =??? -0.00027782??? 0.00100537?? -0.00114916 > ???? atom? 21 type? 1?? force =??? -0.00021158?? -0.00071913?? -0.00115459 > ???? atom? 22 type? 1?? force =??? -0.00061506??? 0.00109819?? -0.00115210 > ???? atom? 23 type? 1?? force =??? -0.00172302??? 0.00037700?? -0.00113522 > ???? atom? 24 type? 1?? force =??? -0.00201534??? 0.00037864?? -0.00113601 > ???? atom? 25 type? 2?? force =???? 0.00266334?? -0.00082256??? 0.00141953 > ???? atom? 26 type? 2?? force =???? 0.00354500?? -0.00004336??? 0.00141302 > ???? atom? 27 type? 2?? force =???? 0.00354161??? 0.00041848??? 0.00141361 > ???? atom? 28 type? 2?? force =???? 0.00174673??? 0.00085406??? 0.00141868 > ???? atom? 29 type? 2?? force =???? 0.00263899??? 0.00014396??? 0.00141397 > ???? atom? 30 type? 2?? force =???? 0.00266108?? -0.00034465??? 0.00141502 > ???? atom? 31 type? 2?? force =??? -0.00319859??? 0.00037610??? 0.00045810 > ???? atom? 32 type? 2?? force =??? -0.00317599?? -0.00016845??? 0.00045961 > ???? atom? 33 type? 2?? force =??? -0.00228049?? -0.00087344??? 0.00045818 > ???? atom? 34 type? 2?? force =???? 0.00326060?? -0.00013378??? 0.00141700 > ???? atom? 35 type? 2?? force =???? 0.00238518?? -0.00083037??? 0.00141978 > ???? atom? 36 type? 2?? force =??? -0.00362994??? 0.00044169??? 0.00045646 > ???? atom? 37 type? 2?? force =???? 0.00328935??? 0.00035247??? 0.00141514 > ???? atom? 38 type? 2?? force =??? -0.00176990??? 0.00085166??? 0.00045815 > ???? atom? 39 type? 2?? force =??? -0.00267409??? 0.00014749??? 0.00045626 > ???? atom? 40 type? 2?? force =??? -0.00269243?? -0.00040253??? 0.00045489 > ???? atom? 41 type? 2?? force =??? -0.00362727?? -0.00006198??? 0.00045778 > ???? atom? 42 type? 2?? force =??? -0.00327950??? 0.00084940??? 0.00045779 > ???? atom? 43 type? 2?? force =??? -0.00414992??? 0.00005688??? 0.00045823 > ???? atom? 44 type? 2?? force =??? -0.00417525?? -0.00044357??? 0.00045652 > ???? atom? 45 type? 2?? force =???? 0.00420469?? -0.00041238??? 0.00141471 > ???? atom? 46 type? 2?? force =??? -0.00275647?? -0.00085117??? 0.00045939 > ???? atom? 47 type? 2?? force =???? 0.00331631??? 0.00084650??? 0.00141767 > ???? atom? 48 type? 2?? force =???? 0.00417437??? 0.00005078??? 0.00141584 > ???? atom? 49 type? 3?? force =??? -0.00088022?? -0.00023100??? 0.00063786 > ???? atom? 50 type? 3?? force =??? -0.00019195??? 0.00024496??? 0.00062889 > ???? atom? 51 type? 3?? force =???? 0.00033221??? 0.00013013??? 0.00063784 > ???? atom? 52 type? 3?? force =??? -0.00008497??? 0.00055599?? -0.00031675 > ???? atom? 53 type? 3?? force =???? 0.00050558??? 0.00049650?? -0.00032468 > ???? atom? 54 type? 3?? force =???? 0.00146339?? -0.00045612?? -0.00031558 > ???? atom? 55 type? 3?? force =???? 0.00004674?? -0.00051090?? -0.00031838 > ???? atom? 56 type? 3?? force =???? 0.00067836?? -0.00045754?? -0.00031539 > ???? atom? 57 type? 3?? force =???? 0.00163709??? 0.00041107?? -0.00031095 > ???? atom? 58 type? 3?? force =???? 0.00175006?? -0.00045164?? -0.00031617 > ???? atom? 59 type? 3?? force =???? 0.00086604??? 0.00056530?? -0.00032391 > ???? atom? 60 type? 3?? force =???? 0.00021240??? 0.00059253?? -0.00031733 > ???? atom? 61 type? 3?? force =???? 0.00150146??? 0.00042748?? -0.00030823 > ???? atom? 62 type? 3?? force =???? 0.00057028?? -0.00053586?? -0.00031293 > ???? atom? 63 type? 3?? force =??? -0.00012902?? -0.00056852?? -0.00031301 > ???? atom? 64 type? 3?? force =???? 0.00041895?? -0.00015221??? 0.00063305 > ???? atom? 65 type? 3?? force =??? -0.00012048?? -0.00020963??? 0.00063052 > ???? atom? 66 type? 3?? force =??? -0.00080908??? 0.00018092??? 0.00063740 > ???? atom? 67 type? 3?? force =??? -0.00014421?? -0.00009401??? 0.00062955 > ???? atom? 68 type? 3?? force =??? -0.00066194?? -0.00016966??? 0.00062806 > ???? atom? 69 type? 3?? force =??? -0.00136062??? 0.00021334??? 0.00063441 > ???? atom? 70 type? 3?? force =??? -0.00129838?? -0.00022836??? 0.00063582 > ???? atom? 71 type? 3?? force =??? -0.00061758??? 0.00016207??? 0.00062794 > ???? atom? 72 type? 3?? force =??? -0.00013128??? 0.00010786??? 0.00063396 > > ???? Total force =???? 0.019204???? Total SCF correction =???? 0.003942 > ???? SCF correction compared to forces is too large, reduce conv_thr > > ???? number of scf cycles??? =? 14 > ???? number of bfgs steps??? =? 10 > > ???? energy?? old??????????? =??? -869.3937346680 Ry > ???? energy?? new??????????? =??? -869.3940038837 Ry > > ???? CASE: energy? _new < energy? _old > > ???? new trust radius??????? =?????? 0.0460818304 bohr > ???? new conv_thr??????????? =?????? 0.0000002692 Ry > > > ATOMIC_POSITIONS (angstrom) > B??????? 0.710238954?? 8.607144248? 11.274646121 > B??????? 0.710189658? 11.065254747? 11.274653416 > B??????? 2.840139961?? 7.377767735? 11.274662357 > B??????? 0.710003498?? 6.148338558? 11.274660830 > B??????? 6.389874581?? 6.148447299?? 7.975298562 > B??????? 6.389694310?? 8.607201677?? 7.975281894 > B??????? 6.389730015? 11.065514141?? 7.975299602 > B??????? 2.840191056?? 9.835876709? 11.274657002 > B??????? 7.099545998?? 7.377769839? 11.274689692 > B??????? 7.099599100?? 9.835868309? 11.274678490 > B??????? 7.099362158? 12.294682727? 11.274692097 > B??????? 4.969987784? 11.065251631? 11.274659162 > B??????? 2.839951415? 12.294679179? 11.274672405 > B??????? 4.969811953?? 6.148349478? 11.274658687 > B??????? 4.970048734?? 8.607141050? 11.274647348 > B??????? 4.259776451?? 7.377516545?? 7.975309501 > B??????? 2.129891520? 11.065515297?? 7.975282179 > B??????? 2.129842847?? 8.607205772?? 7.975262478 > B??????? 2.130025127?? 6.148453706?? 7.975275500 > B??????? 4.259735938?? 9.835817945?? 7.975300165 > B??????? 0.000285812?? 7.377523468?? 7.975298224 > B??????? 0.000244054?? 9.835819979?? 7.975293909 > B??????? 4.259922871? 12.294590418?? 7.975303472 > B??????? 0.000423122? 12.294596884?? 7.975294114 > C??????? 2.129634203?? 6.148890372? 14.670766572 > C??????? 2.129256615?? 8.606951473? 14.670776369 > C??????? 2.129926206? 11.064961183? 14.670777896 > C??????? 0.000207950? 12.294075989? 14.670756205 > C?????? -0.000148110?? 9.835992828? 14.670765477 > C??????? 0.000493248?? 7.377989412? 14.670762573 > C??????? 0.710340292? 11.064953696? 14.672139091 > C??????? 0.710994208?? 8.606967109? 14.672133164 > C??????? 0.710632246?? 6.148877778? 14.672127260 > C??????? 6.389121270?? 8.606962975? 14.670760178 > C??????? 6.389493703?? 6.148878001? 14.670752431 > C??????? 4.970228330? 11.064955212? 14.672130196 > C??????? 6.389782767? 11.064958283? 14.670765658 > C??????? 7.099924988? 12.294066685? 14.672121322 > C??????? 7.100274852?? 9.835992897? 14.672124845 > C??????? 7.099632661?? 7.377986551? 14.672124547 > C??????? 4.970896506?? 8.606948139? 14.672124019 > C??????? 2.840688593? 12.294053703? 14.672126654 > C??????? 2.841064052?? 9.835998132? 14.672130891 > C??????? 2.840395045?? 7.377985542? 14.672134207 > C??????? 4.259743827?? 7.377985914? 14.670761100 > C??????? 4.970520412?? 6.148887268? 14.672120730 > C??????? 4.259452927? 12.294061978? 14.670750182 > C??????? 4.259074950?? 9.836003379? 14.670756904 > N??????? 0.000343961? 12.294490660? 11.274489476 > N??????? 0.000060685?? 9.835744446? 11.274473641 > N??????? 0.000031953?? 7.378176055? 11.274499102 > N??????? 2.840479804?? 7.378131693?? 7.968594027 > N??????? 2.840459610?? 9.835679843?? 7.968670941 > N??????? 2.840178358? 12.294324967?? 7.968663142 > N??????? 4.970396710? 11.064897346?? 7.968622809 > N??????? 4.970391015?? 8.607371192?? 7.968652183 > N??????? 4.970115668?? 6.148687554?? 7.968667860 > N??????? 7.099707812? 12.294333396?? 7.968672304 > N??????? 7.099982646?? 9.835676642?? 7.968676968 > N??????? 7.099995825?? 7.378144315?? 7.968604107 > N??????? 0.710270006?? 6.148679123?? 7.968653703 > N??????? 0.710539826?? 8.607361686?? 7.968641382 > N??????? 0.710541147? 11.064889755?? 7.968612889 > N??????? 6.389440690? 11.064847790? 11.274567333 > N??????? 6.389486158?? 8.607276250? 11.274503293 > N??????? 6.389761122?? 6.148516618? 11.274566266 > N??????? 2.129515407? 11.064847507? 11.274562347 > N??????? 2.129541822?? 8.607279997? 11.274491068 > N??????? 2.129822637?? 6.148522233? 11.274556890 > N??????? 4.259798907? 12.294488325? 11.274468720 > N??????? 4.259518456?? 9.835749258? 11.274454242 > N??????? 4.259471118?? 7.378171507? 11.274469629 > > > > ???? Writing output data file GphBN.save > ???? Check: negative starting charge=?? -0.070546 > ???? NEW-OLD atomic charge density approx. for the potential > ???? Check: negative starting charge=?? -0.070364 > > ???? negative rho (up, down):? 0.748E-03 0.000E+00 > > ???? total cpu time spent up to now is? 57670.72 secs > > ???? per-process dynamical memory:?? 103.8 Mb > > ???? Self-consistent Calculation > > ???? iteration #? 1???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 1.00E-06,? avg # of iterations =? 3.3 > > ???? negative rho (up, down):? 0.649E-03 0.000E+00 > > ???? total cpu time spent up to now is? 58356.91 secs > > ???? total energy????????????? =? -869.39427487 Ry > ???? Harris-Foulkes estimate?? =? -869.39428822 Ry > ???? estimated scf accuracy??? <???? 0.00034068 Ry > > ???? iteration #? 2???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 1.18E-07,? avg # of iterations =? 1.1 > > ???? negative rho (up, down):? 0.827E-03 0.000E+00 > > ???? total cpu time spent up to now is? 58701.26 secs > > ???? total energy????????????? =? -869.39419485 Ry > ???? Harris-Foulkes estimate?? =? -869.39427958 Ry > ???? estimated scf accuracy??? <???? 0.00027476 Ry > > ???? iteration #? 3???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 9.54E-08,? avg # of iterations =? 2.0 > > ???? negative rho (up, down):? 0.717E-03 0.000E+00 > > ???? total cpu time spent up to now is? 59124.23 secs > > ???? total energy????????????? =? -869.39423763 Ry > ???? Harris-Foulkes estimate?? =? -869.39423514 Ry > ???? estimated scf accuracy??? <???? 0.00005408 Ry > > ???? iteration #? 4???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 1.88E-08,? avg # of iterations =? 1.0 > > ???? negative rho (up, down):? 0.170E-02 0.000E+00 > > ???? total cpu time spent up to now is? 59452.62 secs > > ???? total energy????????????? =? -869.39423735 Ry > ???? Harris-Foulkes estimate?? =? -869.39423817 Ry > ???? estimated scf accuracy??? <???? 0.00004506 Ry > > ???? iteration #? 5???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 1.56E-08,? avg # of iterations =? 2.0 > > ???? negative rho (up, down):? 0.153E-02 0.000E+00 > > ???? total cpu time spent up to now is? 59842.36 secs > > ???? total energy????????????? =? -869.39424453 Ry > ???? Harris-Foulkes estimate?? =? -869.39424150 Ry > ???? estimated scf accuracy??? <???? 0.00000187 Ry > > ???? iteration #? 6???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 6.50E-10,? avg # of iterations =? 3.0 > > ???? negative rho (up, down):? 0.139E-02 0.000E+00 > > ???? total cpu time spent up to now is? 60284.73 secs > > ???? total energy????????????? =? -869.39424753 Ry > ???? Harris-Foulkes estimate?? =? -869.39424469 Ry > ???? estimated scf accuracy??? <???? 0.00000170 Ry > > ???? iteration #? 7???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 5.90E-10,? avg # of iterations =? 1.0 > > ???? negative rho (up, down):? 0.135E-02 0.000E+00 > > ???? total cpu time spent up to now is? 60613.51 secs > > ???? total energy????????????? =? -869.39425010 Ry > ???? Harris-Foulkes estimate?? =? -869.39424756 Ry > ???? estimated scf accuracy??? <???? 0.00000101 Ry > > ???? iteration #? 8???? ecut=??? 25.00 Ry???? beta=0.05 > ???? Davidson diagonalization with overlap > ???? ethr =? 3.50E-10,? avg # of iterations =? 2.0 > > ???? total cpu time spent up to now is? 61035.01 secs > > ???? End of self-consistent calculation > > ????????? k = 0.0059 0.0068 0.0000 ( 20180 PWs)?? bands (ev): > > ?? -20.3140 -20.1796 -19.2251 -19.1767 -19.0882 -18.9982 -18.8876 -18.8671 > .......................... > > > > Here the input file: > ----------------------------------------------------------------------------------------------------------------------------------------------------------------------- > ?&control > ???????????? title = 'GphBNcapa' > ?????? calculation = 'relax' > ??????????? outdir = '/pwscf/pwscftemp/GphBN' > ??????????? prefix = 'GphBN' > ??????? pseudo_dir = '/input/Gph-BN/pseudopot-C-B-N' > ????????? tprnfor? = .t. > ????? restart_mode = 'from_scratch' > > ?/ > ?&system > ???????????? ibrav = 0, > ???????? celldm(1) = 1.8897261 > ?????????????? nat = 72, > ????????????? ntyp = 3, > ?????????? ecutwfc = 30.0 > ?????????? ecutrho = 300.0 > ???????? occupations = 'smearing' > ????????? smearing = 'gaussian' > ?????????? degauss = 0.003675 > > ?/ > ?&electrons > ??? mixing_beta = 0.05 > ??? diagonalization = 'david' > ?/ > ?&ions > ? trust_radius_ini = 0.10 > > ?/ > ?&cell > > ATOMIC_SPECIES > ?B??? 10.81100?? B.pz-vbc.UPF > ?C??? 12.01070?? C.pz-vbc.UPF > ?N??? 14.00674?? N.pz-vbc.UPF > ATOMIC_POSITIONS angstrom > ?B???????? 0.710000??????? 8.607000?????? 11.306000 > ?B???????? 0.710000?????? 11.066000?????? 11.306000 > ?B???????? 2.840000??????? 7.377000?????? 11.306000 > ?B???????? 0.710000??????? 6.148000?????? 11.306000 > ?B???????? 6.390000??????? 6.148000??????? 8.000000 > ?B???????? 6.390000??????? 8.607000??????? 8.000000 > ?B???????? 6.390000?????? 11.066000??????? 8.000000 > ?B???????? 2.840000??????? 9.836000?????? 11.306000 > ?B???????? 7.100000??????? 7.377000?????? 11.306000 > ?B???????? 7.100000??????? 9.836000?????? 11.306000 > ?B???????? 7.100000?????? 12.295000?????? 11.306000 > ?B???????? 4.970000?????? 11.066000?????? 11.306000 > ?B???????? 2.840000?????? 12.295000?????? 11.306000 > ?B???????? 4.970000??????? 6.148000?????? 11.306000 > ?B???????? 4.970000??????? 8.607000?????? 11.306000 > ?B???????? 4.260000??????? 7.377000??????? 8.000000 > ?B???????? 2.130000?????? 11.066000??????? 8.000000 > ?B???????? 2.130000??????? 8.607000??????? 8.000000 > ?B???????? 2.130000??????? 6.148000??????? 8.000000 > ?B???????? 4.260000??????? 9.836000??????? 8.000000 > ?B???????? 0.000000??????? 7.377000??????? 8.000000 > ?B???????? 0.000000??????? 9.836000??????? 8.000000 > ?B???????? 4.260000?????? 12.295000??????? 8.000000 > ?B???????? 0.000000?????? 12.295000??????? 8.000000 > ?C???????? 2.130000??????? 6.148000?????? 14.612000 > ?C???????? 2.130000??????? 8.607000?????? 14.612000 > ?C???????? 2.130000?????? 11.066000?????? 14.612000 > ?C???????? 0.000000?????? 12.295000?????? 14.612000 > ?C???????? 0.000000??????? 9.836000?????? 14.612000 > ?C???????? 0.000000??????? 7.377000?????? 14.612000 > ?C???????? 0.710000?????? 11.066000?????? 14.612000 > ?C???????? 0.710000??????? 8.607000?????? 14.612000 > ?C???????? 0.710000??????? 6.148000?????? 14.612000 > ?C???????? 6.390000??????? 8.607000?????? 14.612000 > ?C???????? 6.390000??????? 6.148000?????? 14.612000 > ?C???????? 4.970000?????? 11.066000?????? 14.612000 > ?C???????? 6.390000?????? 11.066000?????? 14.612000 > ?C???????? 7.100000?????? 12.295000?????? 14.612000 > ?C???????? 7.100000??????? 9.836000?????? 14.612000 > ?C???????? 7.100000??????? 7.377000?????? 14.612000 > ?C???????? 4.970000??????? 8.607000?????? 14.612000 > ?C???????? 2.840000?????? 12.295000?????? 14.612000 > ?C???????? 2.840000??????? 9.836000?????? 14.612000 > ?C???????? 2.840000??????? 7.377000?????? 14.612000 > ?C???????? 4.260000??????? 7.377000?????? 14.612000 > ?C???????? 4.970000??????? 6.148000?????? 14.612000 > ?C???????? 4.260000?????? 12.295000?????? 14.612000 > ?C???????? 4.260000??????? 9.836000?????? 14.612000 > ?N???????? 0.000000?????? 12.295000?????? 11.306000 > ?N???????? 0.000000??????? 9.836000?????? 11.306000 > ?N???????? 0.000000??????? 7.377000?????? 11.306000 > ?N???????? 2.840000??????? 7.377000??????? 8.000000 > ?N???????? 2.840000??????? 9.836000??????? 8.000000 > ?N???????? 2.840000?????? 12.295000??????? 8.000000 > ?N???????? 4.970000?????? 11.066000??????? 8.000000 > ?N???????? 4.970000??????? 8.607000??????? 8.000000 > ?N???????? 4.970000??????? 6.148000??????? 8.000000 > ?N???????? 7.100000?????? 12.295000??????? 8.000000 > ?N???????? 7.100000??????? 9.836000??????? 8.000000 > ?N???????? 7.100000??????? 7.377000??????? 8.000000 > ?N???????? 0.710000??????? 6.148000??????? 8.000000 > ?N???????? 0.710000??????? 8.607000??????? 8.000000 > ?N???????? 0.710000?????? 11.066000??????? 8.000000 > ?N???????? 6.390000?????? 11.066000?????? 11.306000 > ?N???????? 6.390000??????? 8.607000?????? 11.306000 > ?N???????? 6.390000??????? 6.148000?????? 11.306000 > ?N???????? 2.130000?????? 11.066000?????? 11.306000 > ?N???????? 2.130000??????? 8.607000?????? 11.306000 > ?N???????? 2.130000??????? 6.148000?????? 11.306000 > ?N???????? 4.260000?????? 12.295000?????? 11.306000 > ?N???????? 4.260000??????? 9.836000?????? 11.306000 > ?N???????? 4.260000??????? 7.377000?????? 11.306000 > K_POINTS automatic > 10 10 1 1 1 0 > CELL_PARAMETERS > 8.51980 0.00000 0.00000 > 0.00000 7.37600 0.00000 > 0.00000 0.00000 22.6120 > > Departement of Mechanical Engineering > University of Houston > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ===================================== Jess Kondor NSTI =====================================
