<html xmlns="http://www.w3.org/1999/xhtml" xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office"><head><!--[if gte mso 9]><xml><o:OfficeDocumentSettings><o:AllowPNG/><o:PixelsPerInch>96</o:PixelsPerInch></o:OfficeDocumentSettings></xml><![endif]--></head><body>
Dear Dr. Tamas,<div>Thanks for the clarification.</div><div>I think the problem might be the K ponits ( 1 1 1 ) i am using in my scf input file , i will increase it to ( 3 3 1 ) , then i will let you know the results.</div><div>I’m really learning a lot form you, Thanks a lot<br><br><br><a href="https://overview.mail.yahoo.com/?.src=iOS">Sent from Yahoo Mail for iPhone</a><br><br><p class="yahoo-quoted-begin" style="font-size: 15px; color: #715FFA; padding-top: 15px; margin-top: 0">On Friday, October 30, 2020, 1:17 PM, Tamas Karpati <tkarpati@gmail.com> wrote:</p><blockquote class="iosymail"><div dir="ltr">Dear Omer,<br clear="none"><br clear="none">1, Freqs. can be ordered. Atoms can be ordered.<br clear="none"> It is intriguing how you want to compare them.<br clear="none"> But seriously, you have N atoms and 3N normal modes<br clear="none"> or phonons (some are not real modes, though). How<br clear="none"> do you want to order them "the same way"?<br clear="none">2, What is more important, you have a real big no. of<br clear="none"> negative freqs. of high abs. value meaning that your<br clear="none"> structure is away from a stationary point (neighter a local<br clear="none"> minimum nor a TS).<br clear="none"> Your simulations are blindingly fast, thus i suggest to<br clear="none"> perform an all-atom phonon simulation to see if you<br clear="none"> have all positive freqs. after the first 6 (rotation+translation)<br clear="none"> -which six should be small (ideally < 20 /cm but near 100 is OK).<br clear="none"><br clear="none"> t<br clear="none"><br clear="none">On Fri, Oct 30, 2020 at 4:56 AM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">> I have perturbed the molecule with the 3 surface atoms. Also i tried 9 surface atoms connected to it (currently running), however i got the same negative frequencies. Does the frequencies, shown below, have the same order of perturbed atoms ? i.e. the ( 1 - 1) correspond to the first atom, ( 2 - 2) for the second atom ,.. ?<br clear="none">> what does " I+R " & " A" means ?<br clear="none">> could the higher frequencies ( > 600 ), at the end, correspond to the molecule ?<br clear="none">><br clear="none">> below are the results for molecule + 3 surface atoms:<br clear="none">><br clear="none">> freq ( 1 - 1) = -2644.2 [cm-1] --> A I+R<br clear="none">> freq ( 2 - 2) = -2633.2 [cm-1] --> A I+R<br clear="none">> freq ( 3 - 3) = -2304.5 [cm-1] --> A I+R<br clear="none">> freq ( 4 - 4) = -2238.8 [cm-1] --> A I+R<br clear="none">> freq ( 5 - 5) = -2164.5 [cm-1] --> A I+R<br clear="none">> freq ( 6 - 6) = -2121.2 [cm-1] --> A I+R<br clear="none">> freq ( 7 - 7) = -2104.9 [cm-1] --> A I+R<br clear="none">> freq ( 8 - 8) = -2080.8 [cm-1] --> A I+R<br clear="none">> freq ( 9 - 9) = -2061.5 [cm-1] --> A I+R<br clear="none">> freq ( 10 - 10) = -1925.4 [cm-1] --> A I+R<br clear="none">> freq ( 11 - 11) = -1897.1 [cm-1] --> A I+R<br clear="none">> freq ( 12 - 12) = -1397.0 [cm-1] --> A I+R<br clear="none">> freq ( 13 - 13) = -1234.0 [cm-1] --> A I+R<br clear="none">> freq ( 14 - 14) = -1161.7 [cm-1] --> A I+R<br clear="none">> freq ( 15 - 15) = -1015.3 [cm-1] --> A I+R<br clear="none">> freq (316 -316) = 138.5 [cm-1] --> A I+R<br clear="none">> freq (317 -317) = 145.4 [cm-1] --> A I+R<br clear="none">> freq (318 -318) = 206.2 [cm-1] --> A I+R<br clear="none">> freq (319 -319) = 216.9 [cm-1] --> A I+R<br clear="none">> freq (320 -320) = 263.8 [cm-1] --> A I+R<br clear="none">> freq (321 -321) = 291.9 [cm-1] --> A I+R<br clear="none">> freq (322 -322) = 295.8 [cm-1] --> A I+R<br clear="none">> freq (323 -323) = 384.0 [cm-1] --> A I+R<br clear="none">> freq (324 -324) = 459.1 [cm-1] --> A I+R<br clear="none">> freq (325 -325) = 529.7 [cm-1] --> A I+R<br clear="none">> freq (326 -326) = 621.1 [cm-1] --> A I+R<br clear="none">> freq (327 -327) = 640.1 [cm-1] --> A I+R<br clear="none">> freq (328 -328) = 1190.8 [cm-1] --> A I+R<br clear="none">> freq (329 -329) = 1568.2 [cm-1] --> A I+R<br clear="none">> freq (330 -330) = 1851.0 [cm-1] --> A I+R<br clear="none"><div class="yqt2044985505" id="yqtfd48973"><br clear="none">On Fri, Oct 30, 2020 at 4:56 AM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">><br clear="none">> below are the results for molecule + 9 surface atoms:<br clear="none">><br clear="none">> freq ( 1 - 1) = -2653.0 [cm-1] --> A I+R<br clear="none">> freq ( 2 - 2) = -2647.8 [cm-1] --> A I+R<br clear="none">> freq ( 3 - 3) = -2324.1 [cm-1] --> A I+R<br clear="none">> freq ( 4 - 4) = -2249.4 [cm-1] --> A I+R<br clear="none">> freq ( 5 - 5) = -2179.6 [cm-1] --> A I+R<br clear="none">> freq ( 6 - 6) = -2163.6 [cm-1] --> A I+R<br clear="none">> freq ( 7 - 7) = -2133.7 [cm-1] --> A I+R<br clear="none">> freq ( 8 - 8) = -2118.1 [cm-1] --> A I+R<br clear="none">> freq ( 9 - 9) = -2089.4 [cm-1] --> A I+R<br clear="none">> freq ( 10 - 10) = -1980.7 [cm-1] --> A I+R<br clear="none">> freq ( 11 - 11) = -1933.8 [cm-1] --> A I+R<br clear="none">> freq ( 12 - 12) = -1924.3 [cm-1] --> A I+R<br clear="none">> freq ( 13 - 13) = -1818.4 [cm-1] --> A I+R<br clear="none">> freq ( 14 - 14) = -1591.9 [cm-1] --> A I+R<br clear="none">> freq ( 15 - 15) = -1470.5 [cm-1] --> A I+R<br clear="none">> freq ( 16 - 16) = -1411.8 [cm-1] --> A I+R<br clear="none">> freq ( 17 - 17) = -1364.6 [cm-1] --> A I+R<br clear="none">> freq ( 18 - 18) = -1297.9 [cm-1] --> A I+R<br clear="none">> freq ( 19 - 19) = -1297.7 [cm-1] --> A I+R<br clear="none">> freq ( 20 - 20) = -1271.4 [cm-1] --> A I+R<br clear="none">> freq ( 21 - 21) = -1267.9 [cm-1] --> A I+R<br clear="none">> freq ( 22 - 22) = -1188.6 [cm-1] --> A I+R<br clear="none">> freq ( 23 - 23) = -1186.4 [cm-1] --> A I+R<br clear="none">> freq ( 24 - 24) = -1154.5 [cm-1] --> A I+R<br clear="none">> freq ( 25 - 25) = -1152.2 [cm-1] --> A I+R<br clear="none">> freq ( 26 - 26) = -1077.7 [cm-1] --> A I+R<br clear="none">> freq ( 27 - 27) = -1051.2 [cm-1] --> A I+R<br clear="none">> freq ( 28 - 28) = -1028.4 [cm-1] --> A I+R<br clear="none">> freq ( 29 - 29) = -1019.6 [cm-1] --> A I+R<br clear="none">> freq ( 30 - 30) = -926.6 [cm-1] --> A I+R<br clear="none">> freq ( 31 - 31) = -914.1 [cm-1] --> A I+R<br clear="none">> freq ( 32 - 32) = -855.3 [cm-1] --> A I+R<br clear="none">> freq ( 33 - 33) = -713.5 [cm-1] --> A I+R<br clear="none">> freq (298 -298) = 91.1 [cm-1] --> A I+R<br clear="none">> freq (299 -299) = 102.9 [cm-1] --> A I+R<br clear="none">> freq (300 -300) = 107.6 [cm-1] --> A I+R<br clear="none">> freq (301 -301) = 143.9 [cm-1] --> A I+R<br clear="none">> freq (302 -302) = 175.5 [cm-1] --> A I+R<br clear="none">> freq (303 -303) = 185.7 [cm-1] --> A I+R<br clear="none">> freq (304 -304) = 202.5 [cm-1] --> A I+R<br clear="none">> freq (305 -305) = 266.3 [cm-1] --> A I+R<br clear="none">> freq (306 -306) = 284.1 [cm-1] --> A I+R<br clear="none">> freq (307 -307) = 333.0 [cm-1] --> A I+R<br clear="none">> freq (308 -308) = 349.3 [cm-1] --> A I+R<br clear="none">> freq (309 -309) = 442.5 [cm-1] --> A I+R<br clear="none">> freq (310 -310) = 517.1 [cm-1] --> A I+R<br clear="none">> freq (311 -311) = 571.9 [cm-1] --> A I+R<br clear="none">> freq (312 -312) = 610.2 [cm-1] --> A I+R<br clear="none">> freq (313 -313) = 699.8 [cm-1] --> A I+R<br clear="none">> freq (314 -314) = 755.0 [cm-1] --> A I+R<br clear="none">> freq (315 -315) = 790.9 [cm-1] --> A I+R<br clear="none">> freq (316 -316) = 806.4 [cm-1] --> A I+R<br clear="none">> freq (317 -317) = 847.5 [cm-1] --> A I+R<br clear="none">> freq (318 -318) = 867.3 [cm-1] --> A I+R<br clear="none">> freq (319 -319) = 881.1 [cm-1] --> A I+R<br clear="none">> freq (320 -320) = 903.7 [cm-1] --> A I+R<br clear="none">> freq (321 -321) = 942.0 [cm-1] --> A I+R<br clear="none">> freq (322 -322) = 1029.9 [cm-1] --> A I+R<br clear="none">> freq (323 -323) = 1070.9 [cm-1] --> A I+R<br clear="none">> freq (324 -324) = 1084.6 [cm-1] --> A I+R<br clear="none">> freq (325 -325) = 1214.6 [cm-1] --> A I+R<br clear="none">> freq (326 -326) = 1307.9 [cm-1] --> A I+R<br clear="none">> freq (327 -327) = 1395.9 [cm-1] --> A I+R<br clear="none">> freq (328 -328) = 1450.3 [cm-1] --> A I+R<br clear="none">> freq (329 -329) = 1714.9 [cm-1] --> A I+R<br clear="none">> freq (330 -330) = 1990.8 [cm-1] --> A I+R<br clear="none">><br clear="none">><br clear="none">><br clear="none">> On Thursday, October 29, 2020, 3:52:29 PM GMT+4, Tamas Karpati <<a shape="rect" ymailto="mailto:tkarpati@gmail.com" href="mailto:tkarpati@gmail.com">tkarpati@gmail.com</a>> wrote:<br clear="none">><br clear="none">><br clear="none">> Dear Omer,<br clear="none">><br clear="none">> Very well, your simulation completes successfully.<br clear="none">> Negative (ie. imaginary) eigenvalues indicate for all-atom<br clear="none">> perturbations that your system is not in a local minimum conformation.<br clear="none">> In such an overlimited situation, however, these numbers are probably<br clear="none">> meaningless. To see what is behind, try to add more and more<br clear="none">> atoms to the perturbation pool. The followings might show you<br clear="none">> how much of the reactant environment is necessary to account for:<br clear="none">> - first add the metal atoms that connect to S or O<br clear="none">> - then add metal atoms directly connected to the above metals<br clear="none">> - extend further (2 then more metal bond environments).<br clear="none">> In principle the all-atom phonon sim. would give you 6 pcs.<br clear="none">> of near zero "frequencies" if your structure is a real local minimum.<br clear="none">> If not, the no. of imaginary freqs. (also called nimag) informs you<br clear="none">> about the dimensions of the E-hypersurface that you need to climb more.<br clear="none">> Note: R and P need zero, TS needs exactly one for nimag.<br clear="none">><br clear="none">> One more point: your molecule was SO2 which decomposed so that<br clear="none">> you left out the other O from your simulation (for just 2). It would<br clear="none">> be more correct<br clear="none">> to do the above steps including all S + 2 O and their direct/indirect<br clear="none">> chemical environments... I'm curious what others would say to this.<br clear="none">><br clear="none">> Good luck,<br clear="none">> t<br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">> On Thu, Oct 29, 2020 at 11:55 AM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">> ><br clear="none">> > Dear Dr. Tamas<br clear="none">> > i tried "nogg", and it does work. However, the frequencies are negative for the perturbed molecule atoms (HS) . I only perturbed the molecule.<br clear="none">> > Given that the molecule is stable, i.e. not a transition state.<br clear="none">> > Below are the output & input files:<br clear="none">> ><br clear="none">> > output:<br clear="none">> ><br clear="none">> > Mode symmetry, C_1 (1) point group:<br clear="none">> ><br clear="none">> > freq ( 1 - 1) = -3417.3 [cm-1] --> A I+R<br clear="none">> > freq ( 2 - 2) = -2660.2 [cm-1] --> A I+R<br clear="none">> > freq ( 3 - 3) = -2139.6 [cm-1] --> A I+R<br clear="none">> > freq ( 4 - 4) = -1453.3 [cm-1] --> A I+R<br clear="none">> > freq ( 5 - 5) = -1358.9 [cm-1] --> A I+R<br clear="none">> > freq ( 6 - 6) = -1036.4 [cm-1] --> A I+R<br clear="none">> > freq (325 -325) = 1030.9 [cm-1] --> A I+R<br clear="none">> > freq (326 -326) = 1151.4 [cm-1] --> A I+R<br clear="none">> > freq (327 -327) = 1295.7 [cm-1] --> A I+R<br clear="none">> > freq (328 -328) = 1579.7 [cm-1] --> A I+R<br clear="none">> > freq (329 -329) = 2857.6 [cm-1] --> A I+R<br clear="none">> > freq (330 -330) = 3310.5 [cm-1] --> A I+R<br clear="none">> ><br clear="none">> ><br clear="none">> > Ph.x input file:<br clear="none">> ><br clear="none">> > phonon calculation at Gamma point.<br clear="none">> > &inputph<br clear="none">> > outdir = './outdir'<br clear="none">> > prefix = 'HS'<br clear="none">> > tr2_ph = 1.0d-09<br clear="none">> > epsil = .false.<br clear="none">> > amass(1) = 58.69340<br clear="none">> > amass(2) = 30.97376<br clear="none">> > amass(3) = 1.00784<br clear="none">> > amass(4) = 32.065<br clear="none">> > fildyn = 'HS.dyn'<br clear="none">> > alpha_mix(1)=0.3<br clear="none">> > nogg = .true<br clear="none">> > nat_todo = 2<br clear="none">> ><br clear="none">> > /<br clear="none">> > 0.0 0.0 0.0<br clear="none">> ><br clear="none">> > 1 2<br clear="none">> ><br clear="none">> ><br clear="none">> > scf input file:<br clear="none">> ><br clear="none">> > &CONTROL<br clear="none">> > calculation = "scf"<br clear="none">> > prefix = 'HS'<br clear="none">> > outdir = './outdir'<br clear="none">> > pseudo_dir = '/home/'<br clear="none">> > restart_mode = 'from_scratch'<br clear="none">> > forc_conv_thr = 1.0e-03<br clear="none">> > etot_conv_thr = 1e-04<br clear="none">> > nstep = 999<br clear="none">> > /<br clear="none">> > &SYSTEM<br clear="none">> > ibrav = 0<br clear="none">> > ecutrho = 200<br clear="none">> > ecutwfc = 25<br clear="none">> > nat = 110<br clear="none">> > ntyp = 4<br clear="none">> > occupations='smearing',smearing='gaussian',degauss=0.005<br clear="none">> > vdw_corr = 'DFT-D2'<br clear="none">> > nspin = 2<br clear="none">> > starting_magnetization(1)= 0.01<br clear="none">> > /<br clear="none">> > &ELECTRONS<br clear="none">> > conv_thr = 1e-8<br clear="none">> > electron_maxstep = 200<br clear="none">> > mixing_mode ='local-TF'<br clear="none">> > mixing_beta = 0.3<br clear="none">> > /<br clear="none">> > &IONS<br clear="none">> > /<br clear="none">> > K_POINTS {automatic}<br clear="none">> > 1 1 1 0 0 0<br clear="none">> > ATOMIC_SPECIES<br clear="none">> > Ni 58.69340 Ni.pbe-n-rrkjus_psl.0.1.UPF<br clear="none">> > P 30.97376 P.pbe-n-rrkjus_psl.1.0.0.UPF<br clear="none">> > H 1.00784 H.pbe-rrkjus_psl.0.1.UPF<br clear="none">> > S 32.065 S.pbe-n-rrkjus_psl.1.0.0.UPF<br clear="none">> > CELL_PARAMETERS {angstrom}<br clear="none">> > 11.765383541833 0.0000000000 0.0000000000<br clear="none">> > -5.88269177091652 10.1891210324947 0.0000000000<br clear="none">> > 0.0000000000 0.0000000000 30.9938690567585<br clear="none">> > ATOMIC_POSITIONS (angstrom)<br clear="none">> > H 0.879694621 3.392266427 10.708999692<br clear="none">> > S 2.266698845 3.396363162 10.560733430<br clear="none">> > Ni -2.744571590 4.755054131 0.244939179<br clear="none">> > Ni 3.134031329 1.363792691 0.248008546<br clear="none">> > .<br clear="none">> > .<br clear="none">> > .<br clear="none">> > P -1.060403962 1.841094610 1.604930623<br clear="none">> > P -3.921453199 6.792156181 0.000000000 0 0 0<br clear="none">> > P 1.960697149 3.396027080 0.000000000 0 0 0<br clear="none">> > P 7.842906399 0.000000000 0.000000000 0 0 0<br clear="none">> ><br clear="none">> ><br clear="none">> ><br clear="none">> > On Thursday, October 29, 2020, 02:20:23 PM GMT+4, Tamas Karpati <<a shape="rect" ymailto="mailto:tkarpati@gmail.com" href="mailto:tkarpati@gmail.com">tkarpati@gmail.com</a>> wrote:<br clear="none">> ><br clear="none">> ><br clear="none">> > did you try nogg=.true. ?<br clear="none">> > if not, i suggest you to apply the minimum necessary amount of<br clear="none">> > parameters in your input file.<br clear="none">> ><br clear="none">> > On Wed, Oct 28, 2020 at 3:14 PM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">> > ><br clear="none">> > > I just tried but i got the following error message:<br clear="none">> > ><br clear="none">> > > "<br clear="none">> > > Error in routine phq_readin (1):<br clear="none">> > > gamma_gamma tricks with nat_todo not available. Use nogg=.true.<br clear="none">> > ><br clear="none">> > > "<br clear="none">> > > i'm doing single q phonon calculation<br clear="none">> > > any help ?<br clear="none">> > > On Wednesday, October 28, 2020, 05:45:15 PM GMT+4, Tamas Karpati <<a shape="rect" ymailto="mailto:tkarpati@gmail.com" href="mailto:tkarpati@gmail.com">tkarpati@gmail.com</a>> wrote:<br clear="none">> > ><br clear="none">> > ><br clear="none">> > > Dear Omer,<br clear="none">> > ><br clear="none">> > > Did you try to use the nat_todo option in your PH.x input file?<br clear="none">> > > (Do not forget to list the perturbed atom indices on the last line.)<br clear="none">> > ><br clear="none">> > > ASE can use QE as "calculator" and I think it can do what you want.<br clear="none">> > > If not, use Phonopy.<br clear="none">> > ><br clear="none">> > > HTH,<br clear="none">> > > t<br clear="none">> > ><br clear="none">> > > On Wed, Oct 28, 2020 at 1:28 PM Omer Mutasim <<a shape="rect" ymailto="mailto:omermutasim@ymail.com" href="mailto:omermutasim@ymail.com">omermutasim@ymail.com</a>> wrote:<br clear="none">> > > ><br clear="none">> > > ><br clear="none">> > > > Dear all<br clear="none">> > > ><br clear="none">> > > > I need to calculate the the virbrational frequencies of adsorbate molecule on surface using phonon single q calculation , in order to estimate the partition function (for entropy ,reaction rate constants). so my questions go like:<br clear="none">> > > ><br clear="none">> > > > I have a large supercell (110 atoms) which means a high degrees of freedom (330 DOF) , so i want to decrease this DOF , by perturbing only adsorbate molecule and the the two uppermost layers<br clear="none">> > > ><br clear="none">> > > > how to select the perturbed atoms in quantum espresso ?<br clear="none">> > > > I have heard that it can be done by finite difference method, which wasn't employed in QE.<br clear="none">> > > > However, i have seen a post where Dr. Paolo Giannozzi said: " it can be performed by two finite-difference calculations with opposite displacements "<br clear="none">> > > > So , can you please tell me, what are the steps involved in doing this finite-difference method mentioned by Dr. Paolo ? or any other procedure that can be do the same ?<br clear="none">> > > ><br clear="none">> > > ><br clear="none">> > > > Thanks in advance<br clear="none">> > > ><br clear="none">> > > ><br clear="none">> > > ><br clear="none">> > > ><br clear="none">> > > > Omer Elmutasim<br clear="none">> > > > Research Assistant<br clear="none">> > > > Chemical Engineering Department<br clear="none">> > > > Khalifa university- UAE<br clear="none">> > ><br clear="none">> > > > _______________________________________________<br clear="none">> > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">> > > > users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> > > > <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none">> > > _______________________________________________<br clear="none">> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">> > > users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> > > <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none">> ><br clear="none">> > ><br clear="none">> > > _______________________________________________<br clear="none">> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">> > > users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> > > <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br clear="none">> > _______________________________________________<br clear="none">> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br clear="none">> > users mailing list <a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">> > <a shape="rect" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div><blockquote></blockquote></blockquote></div>
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