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Dear QE users,</div>
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<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
When I use ph.x to calculate the vibrational frequency, I was faced with unknown error. It seem to be stop and stay at this step for few days. I am sure that ph.x is running and the output file is:</div>
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<div> Parallel version (MPI), running on 112 processors<br>
</div>
<div><br>
</div>
<div> MPI processes distributed on 2 nodes<br>
</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 112<br>
</div>
<div><br>
</div>
<div> Reading data from directory:<br>
</div>
<div> /home/qeuser/Clarence/phosphorene/co/d3/nnh/nnh.save/<br>
</div>
<div><br>
</div>
<div> IMPORTANT: XC functional enforced from input :<br>
</div>
<div> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br>
</div>
<div> Any further DFT definition will be discarded<br>
</div>
<div> Please, verify this is what you really want</div>
<div> <br>
</div>
<div> Parallelization info<br>
</div>
<div> --------------------<br>
</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW<br>
</div>
<div> Min 338 135 35 79494 20109 2673<br>
</div>
<div> Max 339 136 36 79499 20118 2680<br>
</div>
<div> Sum 37881 15149 3955 8903661 2252587 299767<br>
</div>
<div> <br>
</div>
<div> Generating pointlists ...<br>
</div>
<div> new r_m : 0.0322 (alat units) 0.8065 (a.u.) for type 1<br>
</div>
<div> new r_m : 0.0322 (alat units) 0.8065 (a.u.) for type 2<br>
</div>
<div> new r_m : 0.0667 (alat units) 1.6699 (a.u.) for type 3<br>
</div>
<div> new r_m : 0.0578 (alat units) 1.4456 (a.u.) for type 4<br>
</div>
<div><br>
</div>
<div> negative rho (up, down): 8.618E-04 8.618E-04<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Dynamical matrices for ( 1, 1, 1) uniform grid of q-points<br>
</div>
<div> ( 1 q-points):<br>
</div>
<div> N xq(1) xq(2) xq(3) <br>
</div>
<div> 1 0.000000000 0.000000000 0.000000000<br>
</div>
<div><br>
</div>
<div> Calculation of q = 0.0000000 0.0000000 0.0000000<br>
</div>
<div><br>
</div>
<div>
<br>
</div>
<div><br>
</div>
<div> bravais-lattice index = 8<br>
</div>
<div> lattice parameter (alat) = 25.0298 a.u.<br>
</div>
<div> unit-cell volume = 40875.9815 (a.u.)^3<br>
</div>
<div> number of atoms/cell = 68<br>
</div>
<div> number of atomic types = 4<br>
</div>
<div> kinetic-energy cut-off = 55.0000 Ry<br>
</div>
<div> charge density cut-off = 550.0000 Ry<br>
</div>
<div> convergence threshold = 1.0E-12<br>
</div>
<div> beta = 0.0700<br>
</div>
<div> number of iterations used = 4<br>
</div>
<div> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> celldm(1)= 25.02980 celldm(2)= 1.38107 celldm(3)= 1.88748<br>
</div>
<div> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000<br>
</div>
<div><br>
</div>
<div> crystal axes: (cart. coord. in units of alat)<br>
</div>
<div> a(1) = ( 1.0000 0.0000 0.0000 ) <br>
</div>
<div> a(2) = ( 0.0000 1.3811 0.0000 ) <br>
</div>
<div> a(3) = ( 0.0000 0.0000 1.8875 ) <br>
</div>
<div><br>
</div>
<div> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
</div>
<div> b(1) = ( 1.0000 0.0000 0.0000 ) <br>
</div>
<div> b(2) = ( 0.0000 0.7241 0.0000 ) <br>
</div>
<div> b(3) = ( 0.0000 0.0000 0.5298 ) <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Atoms inside the unit cell: <br>
</div>
<div><br>
</div>
<div> Cartesian axes<br>
</div>
<div><br>
</div>
<div> site n. atom mass positions (alat units)<br>
</div>
<div> 1 P 30.9738 tau( 1) = ( 0.06245 0.20426 0.86497 )<br>
</div>
<div> 2 P 30.9738 tau( 2) = ( 0.18810 0.31582 0.86096 )<br>
</div>
<div> 3 P 30.9738 tau( 3) = ( 0.18873 0.03457 1.02802 )<br>
</div>
<div> 4 P 30.9738 tau( 4) = ( 0.06375 0.14720 1.02604 )<br>
</div>
<div> 5 P 30.9738 tau( 5) = ( 0.06262 0.54960 0.85558 )<br>
</div>
<div> 6 P 30.9738 tau( 6) = ( 0.18793 0.66224 0.85566 )<br>
</div>
<div> 7 P 30.9738 tau( 7) = ( 0.18872 0.38149 1.01862 )<br>
</div>
<div> 8 P 30.9738 tau( 8) = ( 0.06314 0.49284 1.01669 )<br>
</div>
<div> 9 P 30.9738 tau( 9) = ( 0.06577 0.89386 0.86806 )<br>
</div>
<div> 10 P 30.9738 tau( 10) = ( 0.19285 1.00306 0.87138 )<br>
</div>
<div> 11 P 30.9738 tau( 11) = ( 0.18832 0.71378 1.01832 )<br>
</div>
<div> 12 P 30.9738 tau( 12) = ( 0.06455 0.82824 1.02529 )<br>
</div>
<div> 13 P 30.9738 tau( 13) = ( 0.06496 1.23994 0.86977 )<br>
</div>
<div> 14 P 30.9738 tau( 14) = ( 0.18936 1.35269 0.86925 )<br>
</div>
<div> 15 P 30.9738 tau( 15) = ( 0.19091 1.06610 1.03020 )<br>
</div>
<div> 16 P 30.9738 tau( 16) = ( 0.06565 1.17838 1.02937 )<br>
</div>
<div> 17 P 30.9738 tau( 17) = ( 0.31307 0.20343 0.86405 )<br>
</div>
<div> 18 P 30.9738 tau( 18) = ( 0.43758 0.31640 0.86196 )<br>
</div>
<div> 19 P 30.9738 tau( 19) = ( 0.43896 0.03415 1.02742 )<br>
</div>
<div> 20 P 30.9738 tau( 20) = ( 0.31395 0.14665 1.02518 )<br>
</div>
<div> 21 P 30.9738 tau( 21) = ( 0.31303 0.54987 0.85415 )<br>
</div>
<div> 22 P 30.9738 tau( 22) = ( 0.43920 0.66126 0.84447 )<br>
</div>
<div> 23 P 30.9738 tau( 23) = ( 0.43762 0.38323 1.01941 )<br>
</div>
<div> 24 P 30.9738 tau( 24) = ( 0.31285 0.49519 1.01613 )<br>
</div>
<div> 25 P 30.9738 tau( 25) = ( 0.31797 0.89100 0.87091 )<br>
</div>
<div> 26 P 30.9738 tau( 26) = ( 0.43770 1.00883 0.86647 )<br>
</div>
<div> 27 P 30.9738 tau( 27) = ( 0.45288 0.71648 1.00630 )<br>
</div>
<div> 28 P 30.9738 tau( 28) = ( 0.31839 0.81976 1.02816 )<br>
</div>
<div> 29 P 30.9738 tau( 29) = ( 0.31413 1.24026 0.86967 )<br>
</div>
<div> 30 P 30.9738 tau( 30) = ( 0.43929 1.35226 0.86864 )<br>
</div>
<div> 31 P 30.9738 tau( 31) = ( 0.44078 1.06652 1.02737 )<br>
</div>
<div> 32 P 30.9738 tau( 32) = ( 0.31558 1.17891 1.02919 )<br>
</div>
<div> 33 P 30.9738 tau( 33) = ( 0.56353 0.20526 0.86486 )<br>
</div>
<div> 34 P 30.9738 tau( 34) = ( 0.68751 0.31843 0.86389 )<br>
</div>
<div> 35 P 30.9738 tau( 35) = ( 0.68875 0.03398 1.02756 )<br>
</div>
<div> 36 P 30.9738 tau( 36) = ( 0.56384 0.14655 1.02535 )<br>
</div>
<div> 37 P 30.9738 tau( 37) = ( 0.56454 0.54976 0.83947 )<br>
</div>
<div> 38 P 30.9738 tau( 38) = ( 0.68719 0.66370 0.85634 )<br>
</div>
<div> 39 P 30.9738 tau( 39) = ( 0.68632 0.38685 1.02107 )<br>
</div>
<div> 40 P 30.9738 tau( 40) = ( 0.55944 0.49778 1.00278 )<br>
</div>
<div> 41 P 30.9738 tau( 41) = ( 0.56762 0.90231 0.85528 )<br>
</div>
<div> 42 P 30.9738 tau( 42) = ( 0.69449 1.01259 0.86373 )<br>
</div>
<div> 43 P 30.9738 tau( 43) = ( 0.67618 0.71382 1.02090 )<br>
</div>
<div> 44 P 30.9738 tau( 44) = ( 0.56581 0.83934 1.01267 )<br>
</div>
<div> 45 P 30.9738 tau( 45) = ( 0.56466 1.24031 0.86875 )<br>
</div>
<div> 46 P 30.9738 tau( 46) = ( 0.68999 1.35224 0.86859 )<br>
</div>
<div> 47 P 30.9738 tau( 47) = ( 0.69060 1.06636 1.02590 )<br>
</div>
<div> 48 P 30.9738 tau( 48) = ( 0.56563 1.17898 1.02804 )<br>
</div>
<div> 49 P 30.9738 tau( 49) = ( 0.81215 0.20561 0.86566 )<br>
</div>
<div> 50 P 30.9738 tau( 50) = ( 0.93765 0.31707 0.86287 )<br>
</div>
<div> 51 P 30.9738 tau( 51) = ( 0.93896 0.03459 1.02800 )<br>
</div>
<div> 52 P 30.9738 tau( 52) = ( 0.81348 0.14660 1.02607 )<br>
</div>
<div> 53 P 30.9738 tau( 53) = ( 0.81309 0.55237 0.85582 )<br>
</div>
<div> 54 P 30.9738 tau( 54) = ( 0.93895 0.66381 0.85704 )<br>
</div>
<div> 55 P 30.9738 tau( 55) = ( 0.93699 0.38195 1.02082 )<br>
</div>
<div> 56 P 30.9738 tau( 56) = ( 0.81343 0.49622 1.01679 )<br>
</div>
<div> 57 P 30.9738 tau( 57) = ( 0.81591 0.89613 0.86430 )<br>
</div>
<div> 58 P 30.9738 tau( 58) = ( 0.94213 1.00769 0.86805 )<br>
</div>
<div> 59 P 30.9738 tau( 59) = ( 0.93730 0.71809 1.01862 )<br>
</div>
<div> 60 P 30.9738 tau( 60) = ( 0.81043 0.82702 1.02083 )<br>
</div>
<div> 61 P 30.9738 tau( 61) = ( 0.81539 1.24029 0.86933 )<br>
</div>
<div> 62 P 30.9738 tau( 62) = ( 0.94014 1.35251 0.86913 )<br>
</div>
<div> 63 P 30.9738 tau( 63) = ( 0.94052 1.06608 1.02844 )<br>
</div>
<div> 64 P 30.9738 tau( 64) = ( 0.81559 1.17888 1.02880 )<br>
</div>
<div> 65 Co 58.9332 tau( 65) = ( 0.54315 0.62202 1.10504 )<br>
</div>
<div> 66 N 14.0067 tau( 66) = ( 0.58089 0.59811 1.23773 )<br>
</div>
<div> 67 N 14.0067 tau( 67) = ( 0.52528 0.67168 1.23652 )<br>
</div>
<div> 68 H 1.0079 tau( 68) = ( 0.60262 0.56100 1.30293 )<br>
</div>
<div><br>
</div>
<div> Computing dynamical matrix for <br>
</div>
<div> q = ( 0.0000000 0.0000000 0.0000000 )<br>
</div>
<div> <br>
</div>
<div> 2 Sym.Ops. (with q -> -q+G )<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> G cutoff = 8728.0601 ( 79498 G-vectors) FFT grid: (192,270,360)<br>
</div>
<div> G cutoff = 3491.2240 ( 20111 G-vectors) smooth grid: (120,180,225)<br>
</div>
<div><br>
</div>
<div> number of k points= 40 gaussian smearing, width (Ry)= 0.0020<br>
</div>
<div><br>
</div>
<div> PseudoPot. # 1 for H read from file:<br>
</div>
<div> /home/qeuser/SSSP_acc_PBE/H.pbe-rrkjus_psl.0.1.UPF<br>
</div>
<div> MD5 check sum: 36633979392af7100e6f6632747262d3<br>
</div>
<div> Pseudo is Ultrasoft, Zval = 1.0<br>
</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869<br>
</div>
<div> Using radial grid of 929 points, 2 beta functions with: <br>
</div>
<div> l(1) = 0<br>
</div>
<div> l(2) = 0<br>
</div>
<div> Q(r) pseudized with 0 coefficients <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> PseudoPot. # 2 for N read from file:<br>
</div>
<div> /home/qeuser/SSSP_acc_PBE/N.pbe.theos.UPF<br>
</div>
<div> MD5 check sum: 1fde47ee573fe9ed3106b9b4217eb757<br>
</div>
<div> Pseudo is Ultrasoft + core correction, Zval = 5.0<br>
</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1<br>
</div>
<div> Using radial grid of 1085 points, 4 beta functions with: <br>
</div>
<div> l(1) = 0<br>
</div>
<div> l(2) = 0<br>
</div>
<div> l(3) = 1<br>
</div>
<div> l(4) = 1<br>
</div>
<div> Q(r) pseudized with 0 coefficients <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> PseudoPot. # 3 for P read from file:<br>
</div>
<div> /home/qeuser/SSSP_acc_PBE/P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> MD5 check sum: a30a65037a8e7d889d92c7fd4a73a494<br>
</div>
<div> Pseudo is Ultrasoft + core correction, Zval = 5.0<br>
</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1<br>
</div>
<div> Using radial grid of 1147 points, 6 beta functions with: <br>
</div>
<div> l(1) = 0<br>
</div>
<div> l(2) = 0<br>
</div>
<div> l(3) = 1<br>
</div>
<div> l(4) = 1<br>
</div>
<div> l(5) = 2<br>
</div>
<div> l(6) = 2<br>
</div>
<div> Q(r) pseudized with 0 coefficients <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> PseudoPot. # 4 for Co read from file:<br>
</div>
<div> /home/qeuser/SSSP_acc_PBE/Co_pbe_v1.2.uspp.F.UPF<br>
</div>
<div> MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d<br>
</div>
<div> Pseudo is Ultrasoft + core correction, Zval = 17.0<br>
</div>
<div> Generated by new atomic code, or converted to UPF format<br>
</div>
<div> Using radial grid of 863 points, 6 beta functions with: <br>
</div>
<div> l(1) = 0<br>
</div>
<div> l(2) = 0<br>
</div>
<div> l(3) = 1<br>
</div>
<div> l(4) = 1<br>
</div>
<div> l(5) = 2<br>
</div>
<div> l(6) = 2<br>
</div>
<div> Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200<br>
</div>
<div> 1.200 1.200<br>
</div>
<div><br>
</div>
<div> Mode symmetry, C_1 (1) point group:<br>
</div>
<div><br>
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<div><br>
</div>
<div> Atomic displacements:<br>
</div>
<div> There are 204 irreducible representations<br>
</div>
<div><br>
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<div> Representation 1 1 modes -A Not done in this run<br>
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<div> Representation 2 1 modes -A Not done in this run<br>
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<div> Representation 196 1 modes -A To be done<br>
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<span> Compute atoms: 66, 67, 68,</span><br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style=""><font color="#000000" face="Calibri, Helvetica, sans-serif"><span style="font-size: 12pt;">I use the same node to calculate the
</span>similar systems even with more atoms, it will take about one day to go to next step like this</font></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span> ( PHONON : 1d 1h11m CPU 1d 1h32m WALL)<br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>And the input file with unknow error is enclosed:</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>
<div>&INPUTPH<br>
</div>
<div> outdir='/home/qeuser/Clarence/phosphorene/co/d3/nnh',<br>
</div>
<div> prefix='nnh',<br>
</div>
<div> tr2_ph = 1d-12,<br>
</div>
<div> ldisp = .true. ,<br>
</div>
<div> epsil=.false.,<br>
</div>
<div> trans=.true.,<br>
</div>
<div> nq1 = 1 ,<br>
</div>
<div> nq2 = 1 ,<br>
</div>
<div> nq3 = 1 ,<br>
</div>
<div> nat_todo = 3,<br>
</div>
<div> alpha_mix(1) = 0.07,<br>
</div>
<div>/<br>
</div>
<div>66 67 68<br>
</div>
<span></span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>Thanks,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>LIANG Xiongyi</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>CIty University of Hong Kong</span></div>
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