[QE-users] HSE calculation converges but doesn't stop
mkondrin at hppi.troitsk.ru
mkondrin at hppi.troitsk.ru
Thu Mar 19 20:55:50 CET 2020
Dear Giuseppe
Yes, the ground state of the same system converges in five steps. So I see
that the problem in the dexx part of the result which does not go to zero.
Sincerely yours,
M. Kondrin
On Mar 19 2020, Giuseppe Mattioli wrote:
>
>Dear M. Kondrin
>You are apparently trying to simulate some sort of "excited state" by
>forcing the occupation of an unoccupied Kohn-Sham orbital.
>
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
>> 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>
>There is no guarantee that this kind of calculation converges, and the
>results should be very carefully checked anyway. Does an ordinary
>calculation converge for this system?
>
>HTH
>Giuseppe
>
>Quoting mkondrin <mkondrin at hppi.troitsk.ru>:
>
>> Dear QE developers and users!
>>
>> I have a problem in converging calculation of excited state using
>> HSE functional. Calculation clearly converges but doesn't stop. I am
>> using QE 6.4.
>>
>> $grep ! complex2.hse.excB.out
>> ! total energy = -2731.69436933 Ry
>> ! total energy = -2689.35769135 Ry
>> ! total energy = -2689.36555543 Ry
>> ! total energy = -2689.35297519 Ry
>> ! total energy = -2689.35683600 Ry
>> ! total energy = -2689.35718168 Ry
>> ! total energy = -2689.35684542 Ry
>> ! total energy = -2689.35688450 Ry
>> ! total energy = -2689.35692954 Ry
>> ! total energy = -2689.35690779 Ry
>> ! total energy = -2689.35692334 Ry
>> ! total energy = -2689.35690866 Ry
>> ! total energy = -2689.35692250 Ry
>> ! total energy = -2689.35691032 Ry
>> ! total energy = -2689.35692070 Ry
>> ! total energy = -2689.35691183 Ry
>> ! total energy = -2689.35691931 Ry
>> ! total energy = -2689.35691302 Ry
>> ! total energy = -2689.35691827 Ry
>> ! total energy = -2689.35691389 Ry
>> ! total energy = -2689.35691753 Ry
>> ! total energy = -2689.35691451 Ry
>> ! total energy = -2689.35691703 Ry
>> ! total energy = -2689.35691494 Ry
>> ! total energy = -2689.35691666 Ry
>> ! total energy = -2689.35691525 Ry
>> ! total energy = -2689.35691642 Ry
>> ! total energy = -2689.35691546 Ry
>> ! total energy = -2689.35691626 Ry
>> ! total energy = -2689.35691561 Ry
>> ! total energy = -2689.35691615 Ry
>> ! total energy = -2689.35691570 Ry
>> ! total energy = -2689.35691608 Ry
>> ! total energy = -2689.35691577 Ry
>> ! total energy = -2689.35691603 Ry
>> ! total energy = -2689.35691582 Ry
>> ! total energy = -2689.35691598 Ry
>> ! total energy = -2689.35691587 Ry
>> ! total energy = -2689.35691596 Ry
>> ! total energy = -2689.35691589 Ry
>> ! total energy = -2689.35691595 Ry
>>
>> Input file (very long) is attached below.
>>
>> Sincerely yours,
>> M. Kondrin
>> (senior researcher HPPI RAS)
>>
>> &control
>> calculation='scf',
>> prefix='complex0',
>> tstress=.true.,
>> disk_io='low',
>> pseudo_dir = '../../../../QE/ONCVPSP-master/abinit',
>> outdir='./tmp',
>> verbosity='high'
>> /
>> &SYSTEM
>> ibrav = 0
>> A = 10.60016
>> nat = 215
>> ntyp = 3
>> ecutwfc=70,
>> ecutrho=300,
>> ecutfock=70,
>> occupations='from_input',
>> tot_charge=0,
>> nspin=2,
>> starting_magnetization(2)=0.5,
>> input_dft='hse',
>> nqx1=1,nqx2=1,nqx3=1,
>> nbnd=480
>> /
>> &electrons
>> mixing_beta = 0.7,
>> conv_thr = 1.0d-4
>> /
>> &ions
>> /
>> &cell
>> /
>> ATOMIC_SPECIES
>> C 12. C_ONCV_PBE_sr.upf
>> Ge 72.63 Ge_ONCV_PBE_sr.upf
>> H 1.01 H_ONCV_PBE_sr.upf
>> CELL_PARAMETERS {alat}
>> 1.000000000000000 0.000000000000000 0.000000000000000
>> 0.000000000000000 1.000000000000000 0.000000000000000
>> 0.000000000000000 0.000000000000000 1.000000000000000
>> K_POINTS {Gamma}
>>
>> ATOMIC_POSITIONS (crystal)
>> Ge 0.036106280 0.041666667 0.047227053
>> C 0.166782970 -0.007460342 0.172819542
>> C 0.090840996 0.255299757 0.255436613
>> C 0.247983496 0.082706041 0.249651765
>> C 0.247315328 0.248654949 0.082819475
>> C 0.165302555 0.170285844 -0.006282367
>> C 0.332500145 0.000159532 0.000519806
>> C 0.666642276 -0.000740871 -0.000275784
>> C 0.000005708 0.000303296 0.667450168
>> C 0.667080309 0.000129877 0.332963643
>> C 0.000539633 0.665640760 0.334632952
>> C 0.334116483 0.666252392 0.333779835
>> C 0.667144154 0.666686268 0.333142463
>> C -0.000005161 0.332000572 0.000909740
>> C 0.332542308 0.332866303 -0.000259876
>> C 0.665145086 0.334347055 -0.000269260
>> C 0.333381401 -0.000439744 0.333633376
>> C 0.000325852 0.667085299 0.667178279
>> C -0.000149457 0.334010881 0.666146916
>> C 0.333525047 0.333444941 0.666504017
>> C 0.666604067 0.333366700 0.666202501
>> C 0.000927027 0.000887685 0.332934744
>> C 0.333858711 -0.000109689 0.666389325
>> C 0.334257051 0.665575439 0.000102277
>> C 0.665649438 0.665618680 -0.000571237
>> C 0.666656981 0.000159042 0.666610557
>> C -0.000761297 0.667138893 0.000152359
>> C 0.333532922 0.666588629 0.666890036
>> C 0.666761992 0.666666066 0.666200056
>> C 0.001921548 0.334526056 0.334188955
>> C 0.333970607 0.333330105 0.333581823
>> C 0.666648419 0.333368597 0.333021843
>> C 0.331549869 0.165625407 0.165939408
>> C 0.666261193 0.166766252 0.166982145
>> C -0.001641329 0.168528537 0.832879699
>> C 0.666850030 0.166897384 0.499371441
>> C 0.000402039 0.833316610 0.500719570
>> C 0.334045393 0.833112016 0.500585929
>> C 0.667207001 0.833398050 0.500058422
>> C 0.000086528 0.499834317 0.166656202
>> C 0.334212034 0.500326922 0.166955186
>> C 0.666383894 0.500157625 0.166555416
>> C 0.334126591 0.166684502 0.500755493
>> C 0.000513859 0.834678384 0.836018006
>> C -0.000023366 0.500311584 0.833137493
>> C 0.333291870 0.499989518 0.833332050
>> C 0.666396270 0.499962365 0.832872946
>> C 0.000279665 0.166934626 0.500114404
>> C 0.333931077 0.166874373 0.832416851
>> C 0.334507775 0.832215307 0.167391165
>> C 0.666969062 0.832646245 0.165355237
>> C 0.665534470 0.166951433 0.832783563
>> C 0.006802859 0.828776133 0.176296882
>> C 0.333705402 0.832923404 0.833374646
>> C 0.665378972 0.833490363 0.831757768
>> C 0.000465643 0.500491440 0.500580753
>> C 0.333732372 0.499889367 0.500111372
>> C 0.666915236 0.500005867 0.499653144
>> C 0.415883165 0.083030037 0.083327625
>> C 0.750398590 0.082445649 0.082406306
>> C 0.082813527 0.083173801 0.750833188
>> C 0.750369690 0.083203457 0.416253025
>> C 0.083602594 0.748986279 0.418188247
>> C 0.417130833 0.749966633 0.416729266
>> C 0.750311490 0.749964737 0.416684914
>> C 0.083180974 0.416194441 0.084094630
>> C 0.416155054 0.416248034 0.083007481
>> C 0.748700382 0.417692573 0.082793700
>> C 0.416722776 0.083174292 0.416676352
>> C 0.083593209 0.750467030 0.750791026
>> C 0.083231057 0.417757894 0.749076282
>> C 0.416443297 0.416744705 0.749800412
>> C 0.749553499 0.417080941 0.749216850
>> C 0.083609117 0.084074204 0.416691057
>> C 0.416944008 0.083443023 0.749474623
>> C 0.417186417 0.749322452 0.083482791
>> C 0.749144378 0.748807278 0.081411785
>> C 0.749699958 0.083773077 0.749951933
>> C 0.082423594 0.751332761 0.083338495
>> C 0.416829316 0.749888392 0.749808286
>> C 0.749751510 0.750003228 0.749362726
>> C 0.083904570 0.417714653 0.417683895
>> C 0.417133277 0.416667267 0.416571341
>> C 0.750190870 0.416647066 0.416189179
>> C 0.499867243 -0.000262252 0.166521176
>> C 0.830499233 0.005646957 0.173352915
>> C 0.167760901 -0.000943672 0.833309378
>> C 0.833657993 0.000251462 0.500109893
>> C 0.167199853 0.666152142 0.501019807
>> C 0.500395462 0.666586645 0.499912967
>> C 0.833590911 0.666801791 0.500178275
>> C 0.168740994 0.334703437 0.167539192
>> C 0.499445085 0.332960030 0.166622777
>> C 0.833920182 0.332578715 0.166363939
>> C 0.500431524 -0.000073598 0.499737620
>> C 0.166934191 0.666535922 0.833781095
>> C 0.166269204 0.335090582 0.831636669
>> C 0.499676654 0.333427433 0.833043784
>> C 0.832482808 0.333994317 0.832898335
>> C 0.166797964 0.000091607 0.500513486
>> C 0.499669888 -0.000062732 0.833202026
>> C 0.500551343 0.666433020 0.166642342
>> C 0.833563182 0.666933948 0.165766523
>> C 0.833681568 0.000627292 0.835349837
>> C 0.167151189 0.665934619 0.167570913
>> C 0.499923439 0.666451338 0.833078873
>> C 0.833419633 0.665646224 0.831717120
>> C 0.167253716 0.333461718 0.500529825
>> C 0.500280417 0.333324408 0.499873481
>> C 0.833649567 0.333514882 0.499480139
>> C 0.415802381 0.249411904 0.249548595
>> C 0.749865832 0.250209485 0.249577490
>> C 0.083067904 0.252837518 0.913763384
>> C 0.750026475 0.250154354 0.582660703
>> C 0.083423073 0.916847813 0.583868372
>> C 0.417091225 0.916589513 0.583032001
>> C 0.750239479 0.916915704 0.583659801
>> C 0.083545262 0.583159093 0.250310274
>> C 0.417358671 0.583428483 0.249984015
>> C 0.750367022 0.583522922 0.249666640
>> C 0.417079798 0.250053973 0.583358254
>> C 0.089615701 0.913047490 0.918030778
>> C 0.083142104 0.583564330 0.916993617
>> C 0.416784347 0.582828377 0.916519304
>> C 0.749580851 0.583201654 0.915858588
>> C 0.083499106 0.250165892 0.583512301
>> C 0.416256223 0.249973549 0.916371152
>> C 0.416993615 0.916349588 0.250300745
>> C 0.751202487 0.914497039 0.247796092
>> C 0.746160541 0.252318111 0.915043155
>> C 0.084073472 0.913093420 0.254220899
>> C 0.416164228 0.916647534 0.916827750
>> C 0.748208108 0.915868030 0.914479269
>> C 0.083573854 0.583755998 0.583832489
>> C 0.416822806 0.583355535 0.583234132
>> C 0.750010482 0.583369744 0.582940078
>> C 0.583223440 0.083081872 0.249675340
>> C 0.909980418 0.077686377 0.252834101
>> C 0.250023955 0.084277005 0.915572433
>> C 0.916812158 0.083595585 0.583466090
>> C 0.250289549 0.749905900 0.583656680
>> C 0.583459852 0.750008925 0.583052916
>> C 0.916710556 0.750373303 0.583888248
>> C 0.251616213 0.417687109 0.249913701
>> C 0.583155058 0.416531543 0.249742423
>> C 0.917566811 0.416399385 0.249770152
>> C 0.583595713 0.083406931 0.582901809
>> C 0.251696665 0.748242751 0.917064129
>> C 0.249552239 0.416797411 0.916399142
>> C 0.582313526 0.417181191 0.916133480
>> C 0.915762421 0.417398715 0.916182144
>> C 0.250131308 0.083396066 0.583663445
>> C 0.582819847 0.083241726 0.916535369
>> C 0.583853195 0.749818451 0.249683766
>> C 0.916969394 0.750754619 0.249413151
>> C 0.910513792 0.090793675 0.916550363
>> C 0.250434998 0.749339017 0.250850525
>> C 0.582803508 0.749871615 0.916079617
>> C 0.915794142 0.748629896 0.914592339
>> C 0.250254460 0.416881996 0.583409894
>> C 0.583420366 0.416746688 0.582937872
>> C 0.916690992 0.416900313 0.582781990
>> C 0.582613763 0.250016723 0.082931294
>> C 0.907036451 0.254557200 0.076530475
>> C 0.249958687 0.250409930 0.749627932
>> C 0.917978097 0.250687088 0.416364271
>> C 0.250549771 0.916381900 0.417798863
>> C 0.583961892 0.916435949 0.416483303
>> C 0.916351188 0.916567082 0.417072140
>> C 0.250195840 0.583021750 0.083356699
>> C 0.582752580 0.582841893 0.082867690
>> C 0.916677131 0.583499016 0.083246806
>> C 0.583274911 0.249935284 0.416126332
>> C 0.250916482 0.916458960 0.749402256
>> C 0.250001283 0.583343815 0.750041463
>> C 0.583221961 0.583443967 0.749600961
>> C 0.916378148 0.583006412 0.749121299
>> C 0.251575566 0.249842971 0.417954362
>> C 0.582747404 0.250221318 0.749287940
>> C 0.583218929 0.916398707 0.083053668
>> C 0.915942168 0.251118027 0.748825559
>> C 0.250453635 0.914804796 0.084974662
>> C 0.582577840 0.916648831 0.749206742
>> C 0.917393925 0.917707926 0.751783465
>> C 0.250460387 0.583370968 0.416937063
>> C 0.583680189 0.583327466 0.416418097
>> C 0.916777917 0.583175708 0.416949440
>> C 0.499464962 0.166485520 -0.000089740
>> C 0.829112435 0.170239914 -0.000740139
>> C 0.166505583 0.166685800 0.667169105
>> C 0.835537241 0.168836294 0.332130846
>> C 0.168290179 0.831015223 0.337172792
>> C 0.500672630 0.833178980 0.333306858
>> C 0.833755844 0.833123848 0.333467501
>> C 0.166339717 0.499769003 0.000191230
>> C 0.499500845 0.499577335 -0.000240520
>> C 0.833023059 0.500174241 -0.000211929
>> C 0.499673532 0.166417630 0.333093854
>> C 0.166962181 0.833359784 0.667077110
>> C 0.166814030 0.500504956 0.666548986
>> C 0.500099202 0.499977798 0.666510527
>> C 0.833349319 0.499904850 0.665974662
>> C 0.168854064 0.167465304 0.335125225
>> C 0.500301332 0.166743820 0.666242108
>> C 0.499821032 0.833167441 -0.000165773
>> C 0.827896720 0.828033576 -0.007507663
>> C 0.833032589 0.166983745 0.666339718
>> C 0.169569949 0.830495815 0.000265429
>> C 0.499975079 0.833279360 0.666253535
>> C 0.833784738 0.833921430 0.667530952
>> C 0.167474745 0.500131679 0.333752482
>> C 0.500393255 0.499963589 0.333322851
>> C 0.833666693 0.499810412 0.332966311
>> H 0.034202420 0.197370753 0.195927726
>> H 0.887405607 0.885962580 0.049130913
>>
>> OCCUPATIONS
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
>> 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>> -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
>GIUSEPPE MATTIOLI
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>Via Salaria Km 29,300 - C.P. 10
>I-00015 - Monterotondo Scalo (RM)
>Mob (*preferred*) +39 373 7305625
>Tel + 39 06 90672342 - Fax +39 06 90672316
>E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>_______________________________________________
>Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>users mailing list users at lists.quantum-espresso.org
>https://lists.quantum-espresso.org/mailman/listinfo/users
>
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