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<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear <span><span style="font-size: 12pt;">Shaofeng Wang</span></span>,</p>
<p><br>
</p>
<p>You are trying to perform a phonon calculation with the +U correction for a large system containing 93 atoms and using only 12 cores. I think that the code crashes because you do not have enough RAM. Please note that using PHonon+U for such a large system
will be very very tough. Probably a better solution is to use Phonopy on top of DFT+U with supercells.<br>
</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="Signature">
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0">http://people.epfl.ch/265334</a><br>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of wangshaofeng@iae.ac.cn <wangshaofeng@iae.ac.cn><br>
<b>Sent:</b> Thursday, December 19, 2019 9:04:06 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] ph.x can not run</font>
<div> </div>
</div>
<div>
<div><span></span>Dear expert,</div>
<div><br>
</div>
<div>I am calculating a dynamical matrix using ph.x. But it can not run. The error is shown as follow. Please give me some suggestion.</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>
<div><br>
</div>
<div> Program PHONON v.6.4.1 starts on 19Dec2019 at 0:32: 7 </div>
<div><br>
</div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div> URL http://www.quantum-espresso.org", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> http://www.quantum-espresso.org/quote</div>
<div><br>
</div>
<div> Parallel version (MPI), running on 12 processors</div>
<div><br>
</div>
<div> MPI processes distributed on 1 nodes</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 12</div>
<div><br>
</div>
<div> Reading data from directory:</div>
<div> ./tmp/mm.save/</div>
<div><br>
</div>
<div> IMPORTANT: XC functional enforced from input :</div>
<div> Exchange-correlation = PBE ( 1 4 3 4 0 0)</div>
<div> Any further DFT definition will be discarded</div>
<div> Please, verify this is what you really want</div>
<div><br>
</div>
<div> </div>
<div> Parallelization info</div>
<div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div> Min 1012 1012 253 123568 123568 15453</div>
<div> Max 1013 1013 255 123573 123573 15454</div>
<div> Sum 12155 12155 3047 1482853 1482853 185445</div>
<div> </div>
<div> Generating pointlists ...</div>
<div> new r_m : 0.7846 (alat units) 1.4827 (a.u.) for type 1</div>
<div> new r_m : 0.7645 (alat units) 1.4447 (a.u.) for type 2</div>
<div> new r_m : 0.3978 (alat units) 0.7518 (a.u.) for type 3</div>
<div> new r_m : 0.3978 (alat units) 0.7518 (a.u.) for type 4</div>
<div> new r_m : 0.6791 (alat units) 1.2833 (a.u.) for type 5</div>
<div><br>
</div>
<div> Phonon calculation with DFPT+U; please cite</div>
<div> A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)</div>
<div> in publications or presentations arising from this work.</div>
<div><br>
</div>
<div> Calculation of q = 0.0000000 0.0000000 0.0000000</div>
<div><br>
</div>
<div> ir calculation for HAsO4 adsorbed on goethite 110 in mm </div>
<div><br>
</div>
<div> bravais-lattice index = 0</div>
<div> lattice parameter (alat) = 1.8897 a.u.</div>
<div> unit-cell volume = 15341.5236 (a.u.)^3</div>
<div> number of atoms/cell = 93</div>
<div> number of atomic types = 5</div>
<div> kinetic-energy cut-off = 80.0000 Ry</div>
<div> charge density cut-off = 320.0000 Ry</div>
<div> convergence threshold = 1.0E-14</div>
<div> beta = 0.7000</div>
<div> number of iterations used = 4</div>
<div> Exchange-correlation = PBE ( 1 4 3 4 0 0)</div>
<div> Hubbard parameters:</div>
<div> U ( 1) = 3.30000000</div>
<div> U ( 2) = 3.30000000</div>
<div><br>
</div>
<div><br>
</div>
<div> celldm(1)= 1.88973 celldm(2)= 0.00000 celldm(3)= 0.00000</div>
<div> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000</div>
<div><br>
</div>
<div> crystal axes: (cart. coord. in units of alat)</div>
<div> a(1) = ( 12.2147 0.0000 0.0000 ) </div>
<div> a(2) = ( 0.0000 10.9482 0.0000 ) </div>
<div> a(3) = ( 0.0000 0.0000 17.0000 ) </div>
<div><br>
</div>
<div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div>
<div> b(1) = ( 0.0819 0.0000 0.0000 ) </div>
<div> b(2) = ( 0.0000 0.0913 0.0000 ) </div>
<div> b(3) = ( 0.0000 0.0000 0.0588 ) </div>
<div><br>
</div>
<div><br>
</div>
<div> Atoms inside the unit cell: </div>
<div><br>
</div>
<div> Cartesian axes</div>
<div><br>
</div>
<div> site n. atom mass positions (alat units)</div>
<div> 1 H 1.0079 tau( 1) = ( 1.12234 8.47343 5.06647 )</div>
<div> 2 H 1.0079 tau( 2) = ( 2.57322 4.33959 4.43826 )</div>
<div> 3 H 1.0079 tau( 3) = ( 2.54507 7.97823 1.08413 )</div>
<div> 4 H 1.0079 tau( 4) = ( 0.95358 1.24139 1.69003 )</div>
<div> 5 H 1.0079 tau( 5) = ( 1.50731 10.59710 0.32301 )</div>
<div> 6 H 1.0079 tau( 6) = ( 2.56223 3.22337 0.49951 )</div>
<div> 7 H 1.0079 tau( 7) = ( 3.02013 5.97989 5.95020 )</div>
<div> 8 H 1.0079 tau( 8) = ( 1.11657 0.87403 5.71145 )</div>
<div> 9 H 1.0079 tau( 9) = ( 4.38886 8.47398 4.96420 )</div>
<div> 10 H 1.0079 tau( 10) = ( 5.63348 4.31121 4.41727 )</div>
<div> 11 H 1.0079 tau( 11) = ( 5.69880 8.18447 0.95789 )</div>
<div> 12 H 1.0079 tau( 12) = ( 4.15616 1.23787 1.64230 )</div>
<div> 13 H 1.0079 tau( 13) = ( 3.68335 -0.41718 0.21817 )</div>
<div> 14 H 1.0079 tau( 14) = ( 5.64184 3.24716 0.45592 )</div>
<div> 15 H 1.0079 tau( 15) = ( 4.10690 0.79699 5.64323 )</div>
<div> 16 H 1.0079 tau( 16) = ( 6.43988 8.36404 5.50599 )</div>
<div> 17 H 1.0079 tau( 17) = ( 8.66013 4.34551 4.49757 )</div>
<div> 18 H 1.0079 tau( 18) = ( 8.85525 8.05569 1.22272 )</div>
<div> 19 H 1.0079 tau( 19) = ( 7.26703 1.15835 1.76365 )</div>
<div> 20 H 1.0079 tau( 20) = ( 6.63268 10.58622 0.51057 )</div>
<div> 21 H 1.0079 tau( 21) = ( 8.75040 3.21518 0.52301 )</div>
<div> 22 H 1.0079 tau( 22) = ( 9.72366 5.80098 5.56701 )</div>
<div> 23 H 1.0079 tau( 23) = ( 7.10488 0.78989 5.70570 )</div>
<div> 24 H 1.0079 tau( 24) = ( 10.23777 8.35790 5.27171 )</div>
<div> 25 H 1.0079 tau( 25) = ( 11.76575 4.38250 4.47156 )</div>
<div> 26 H 1.0079 tau( 26) = ( 11.62271 8.09061 1.18360 )</div>
<div> 27 H 1.0079 tau( 27) = ( 10.18874 1.30508 1.76682 )</div>
<div> 28 H 1.0079 tau( 28) = ( 8.94148 10.64086 0.75306 )</div>
<div> 29 H 1.0079 tau( 29) = ( 11.71830 3.36945 0.45177 )</div>
<div> 30 H 1.0079 tau( 30) = ( 0.53865 5.83961 5.50125 )</div>
<div> 31 H 1.0079 tau( 31) = ( 10.24451 0.97374 5.83049 )</div>
<div> 32 H 1.0079 tau( 32) = ( 7.76150 5.93123 6.61613 )</div>
<div> 33 H 1.0079 tau( 33) = ( 10.58477 10.52031 0.29869 )</div>
<div> 34 O 15.9994 tau( 34) = ( 1.07970 5.96897 2.69764 )</div>
<div> 35 O 15.9994 tau( 35) = ( 1.08047 8.23500 4.13181 )</div>
<div> 36 O 15.9994 tau( 36) = ( 2.57127 4.06456 0.97787 )</div>
<div> 37 O 15.9994 tau( 37) = ( 2.41326 5.85133 5.17613 )</div>
<div> 38 O 15.9994 tau( 38) = ( 2.59340 3.69364 3.66020 )</div>
<div> 39 O 15.9994 tau( 39) = ( 2.58204 10.68168 3.32289 )</div>
<div> 40 O 15.9994 tau( 40) = ( 2.56568 8.43746 1.93298 )</div>
<div> 41 O 15.9994 tau( 41) = ( 0.76649 10.71240 0.93256 )</div>
<div> 42 O 15.9994 tau( 42) = ( 1.09538 1.60609 5.08133 )</div>
<div> 43 O 15.9994 tau( 43) = ( 1.02834 1.96111 2.39319 )</div>
<div> 44 O 15.9994 tau( 44) = ( 4.09676 5.94986 2.63985 )</div>
<div> 45 O 15.9994 tau( 45) = ( 4.11694 8.22747 4.05302 )</div>
<div> 46 O 15.9994 tau( 46) = ( 5.65578 4.05676 0.98560 )</div>
<div> 47 O 15.9994 tau( 47) = ( 5.63807 5.86834 5.01668 )</div>
<div> 48 O 15.9994 tau( 48) = ( 5.63368 3.66565 3.65320 )</div>
<div> 49 O 15.9994 tau( 49) = ( 5.63465 10.65243 3.40622 )</div>
<div> 50 O 15.9994 tau( 50) = ( 5.66353 8.39987 1.89772 )</div>
<div> 51 O 15.9994 tau( 51) = ( 4.34139 10.73471 0.89449 )</div>
<div> 52 O 15.9994 tau( 52) = ( 4.10121 1.56122 5.04985 )</div>
<div> 53 O 15.9994 tau( 53) = ( 4.11790 1.94898 2.35943 )</div>
<div> 54 O 15.9994 tau( 54) = ( 7.21411 5.89705 2.66423 )</div>
<div> 55 O 15.9994 tau( 55) = ( 7.13646 8.15204 4.11161 )</div>
<div> 56 O 15.9994 tau( 56) = ( 8.72176 4.04364 1.02172 )</div>
<div> 57 O 15.9994 tau( 57) = ( 8.78367 5.83656 5.29801 )</div>
<div> 58 O 15.9994 tau( 58) = ( 8.67150 3.68995 3.73244 )</div>
<div> 59 O 15.9994 tau( 59) = ( 8.72059 10.67245 3.55138 )</div>
<div> 60 O 15.9994 tau( 60) = ( 8.80388 8.38018 2.12945 )</div>
<div> 61 O 15.9994 tau( 61) = ( 7.43493 10.65255 1.05441 )</div>
<div> 62 O 15.9994 tau( 62) = ( 7.13020 1.56820 5.13020 )</div>
<div> 63 O 15.9994 tau( 63) = ( 7.20308 1.91500 2.43533 )</div>
<div> 64 O 15.9994 tau( 64) = ( 10.20696 5.95565 2.79882 )</div>
<div> 65 O 15.9994 tau( 65) = ( 10.23983 8.19229 4.32056 )</div>
<div> 66 O 15.9994 tau( 66) = ( 11.72531 4.14105 1.03415 )</div>
<div> 67 O 15.9994 tau( 67) = ( 11.81076 5.86418 5.20360 )</div>
<div> 68 O 15.9994 tau( 68) = ( 11.76207 3.71350 3.70846 )</div>
<div> 69 O 15.9994 tau( 69) = ( 11.74205 10.69418 3.46463 )</div>
<div> 70 O 15.9994 tau( 70) = ( 11.68976 8.40735 2.09243 )</div>
<div> 71 O 15.9994 tau( 71) = ( 9.94885 10.73384 0.99701 )</div>
<div> 72 O 15.9994 tau( 72) = ( 10.23921 1.65723 5.14798 )</div>
<div> 73 O 15.9994 tau( 73) = ( 10.21802 1.98128 2.48378 )</div>
<div> 74 O 15.9994 tau( 74) = ( 7.07132 6.02056 7.35698 )</div>
<div> 75 O 15.9994 tau( 75) = ( 4.18092 6.27139 7.40096 )</div>
<div> 76 O 15.9994 tau( 76) = ( 5.78137 8.30347 6.29357 )</div>
<div> 77 Fe 55.8450 tau( 77) = ( 1.04682 9.72347 2.62366 )</div>
<div> 78 Fe1 55.8450 tau( 78) = ( 2.59389 1.58652 3.72700 )</div>
<div> 79 Fe 55.8450 tau( 79) = ( 2.62040 6.85509 3.57379 )</div>
<div> 80 Fe1 55.8450 tau( 80) = ( 1.06022 4.14433 2.31704 )</div>
<div> 81 Fe 55.8450 tau( 81) = ( 4.12951 9.71811 2.57959 )</div>
<div> 82 Fe1 55.8450 tau( 82) = ( 5.63719 1.56412 3.76487 )</div>
<div> 83 Fe 55.8450 tau( 83) = ( 5.68508 6.88647 3.34371 )</div>
<div> 84 Fe1 55.8450 tau( 84) = ( 4.11193 4.12217 2.28869 )</div>
<div> 85 Fe 55.8450 tau( 85) = ( 7.18919 9.62711 2.81373 )</div>
<div> 86 Fe1 55.8450 tau( 86) = ( 8.68351 1.60418 3.88113 )</div>
<div> 87 Fe 55.8450 tau( 87) = ( 8.61599 6.87184 3.64706 )</div>
<div> 88 Fe1 55.8450 tau( 88) = ( 7.17773 4.07472 2.31155 )</div>
<div> 89 Fe 55.8450 tau( 89) = ( 10.22216 9.67442 2.93407 )</div>
<div> 90 Fe1 55.8450 tau( 90) = ( 11.75990 1.62587 3.82921 )</div>
<div> 91 Fe 55.8450 tau( 91) = ( 11.76012 6.83408 3.56016 )</div>
<div> 92 Fe1 55.8450 tau( 92) = ( 10.21322 4.15058 2.37869 )</div>
<div> 93 As 74.9216 tau( 93) = ( 5.59227 6.55758 6.60320 )</div>
<div><br>
</div>
<div> Computing dynamical matrix for </div>
<div> q = ( 0.0000000 0.0000000 0.0000000 )</div>
<div> </div>
<div> 2 Sym.Ops. (with q -> -q+G )</div>
<div><br>
</div>
<div><br>
</div>
<div> G cutoff = 28.9460 ( 123573 G-vectors) FFT grid: (135,120,192)</div>
<div> number of k points= 2</div>
<div> cart. coord. in units 2pi/alat</div>
<div> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000</div>
<div> k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000</div>
<div><br>
</div>
<div> PseudoPot. # 1 for Fe read from file:</div>
<div> ../pseudo/ncpp/Fe_00PBE_OP.ncpp</div>
<div> MD5 check sum: 7dd2af9bf891824878553aaa4b1a5245</div>
<div> Pseudo is Norm-conserving, Zval = 16.0</div>
<div> Generated by old ld1 code (numerical format)</div>
<div> Using radial grid of 1160 points, 2 beta functions with: </div>
<div> l(1) = 1</div>
<div> l(2) = 2</div>
<div><br>
</div>
<div> PseudoPot. # 2 for Fe read from file:</div>
<div> ../pseudo/ncpp/Fe_00PBE_OP.ncpp</div>
<div> MD5 check sum: 7dd2af9bf891824878553aaa4b1a5245</div>
<div> Pseudo is Norm-conserving, Zval = 16.0</div>
<div> Generated by old ld1 code (numerical format)</div>
<div> Using radial grid of 1160 points, 2 beta functions with: </div>
<div> l(1) = 1</div>
<div> l(2) = 2</div>
<div><br>
</div>
<div> PseudoPot. # 3 for O read from file:</div>
<div> ../pseudo/ncpp/O_00PBE_OP.ncpp</div>
<div> MD5 check sum: 2e5ae166b87ab36fb9ab3e3b2efbba94</div>
<div> Pseudo is Norm-conserving, Zval = 6.0</div>
<div> Generated by old ld1 code (numerical format)</div>
<div> Using radial grid of 1130 points, 1 beta functions with: </div>
<div> l(1) = 1</div>
<div><br>
</div>
<div> PseudoPot. # 4 for H read from file:</div>
<div> ../pseudo/ncpp/H_00PBE_OP.ncpp</div>
<div> MD5 check sum: e8e81ce5ac2edd34d10201b0089f8ee4</div>
<div> Pseudo is Norm-conserving, Zval = 1.0</div>
<div> Generated by old ld1 code (numerical format)</div>
<div> Using radial grid of 1076 points, 0 beta functions with: </div>
<div><br>
</div>
<div> PseudoPot. # 5 for As read from file:</div>
<div> ../pseudo/ncpp/As_ONCV_PBE-1.2.upf</div>
<div> MD5 check sum: f455bf46e89b39f2ebbcf20cc3d72839</div>
<div> Pseudo is Norm-conserving, Zval = 5.0</div>
<div> Generated using ONCVPSP code by D. R. Hamann</div>
<div> Using radial grid of 1358 points, 6 beta functions with: </div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> l(5) = 2</div>
<div> l(6) = 2</div>
<div><br>
</div>
<div> Mode symmetry, C_1 (1) point group:</div>
<div><br>
</div>
<div> k=gamma and q=gamma tricks are used</div>
<div><br>
</div>
<div><br>
</div>
<div> Atomic displacements:</div>
<div> There are 279 irreducible representations</div>
<div><br>
</div>
<div> Representation 1 1 modes - Calculated using asr</div>
<div><br>
</div>
<div> Representation 2 1 modes - Calculated using asr</div>
<div><br>
</div>
<div> Representation 3 1 modes - Calculated using asr</div>
<div><br>
</div>
<div> Representation 4 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 5 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 6 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 7 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 8 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 9 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 10 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 11 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 12 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 13 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 14 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 15 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 16 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 17 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 18 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 19 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 20 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 21 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 22 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 23 1 modes -A To be done</div>
<div><br>
</div>
<div> Representation 24 1 modes -A To be done</div>
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<div> Atomic wfc used for the DFT+U projector are NOT orthogonalized</div>
<div><br>
</div>
<div> Calculating the dnsbare matrix...</div>
<div>-------------------------------------------------------</div>
<div>Primary job terminated normally, but 1 process returned</div>
<div>a non-zero exit code.. Per user-direction, the job has been aborted.</div>
<div>-------------------------------------------------------</div>
<div>--------------------------------------------------------------------------</div>
<div>mpirun detected that one or more processes exited with non-zero status, thus causing</div>
<div>the job to be terminated. The first process to do so was:</div>
<div><br>
</div>
<div> Process name: [[57415,1],2]</div>
<div> Exit code: 174</div>
<div>--------------------------------------------------------------------------</div>
</div>
<div><br>
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<hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span>
<div style="margin: 10px;">
<div><span style="font-size: 13px;">Shaofeng Wang</span></div>
<div><span style="font-size: 13px;">Ph.D</span></div>
<div><span style="font-size: 13px;">Email: wangshaofeng@iae.ac.cn</span></div>
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<span lang="EN-US" style="line-height: 200%; font-size: 13px;">Key Laboratory of Pollution Ecology and Environmental Engineering</span></p>
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<span lang="EN-US" style="line-height: 200%; font-size: 13px;">Institute of Applied Ecology</span></p>
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<span lang="EN-US" style="line-height: 200%; font-size: 13px;">Chinese Academy of Sciences</span></p>
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