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<p class="MsoNormal">Dear all, </p>
<p class="MsoNormal">On the output file, what caused strange characters?</p><p class="MsoNormal"><br></p><p class="MsoNormal">---------------------------------------------------------------------------------------------------------<br></p><p class="MsoNormal">=====================================================</p><p class="MsoNormal">---------------------------------------------------------------------------------------------------------<br></p><br> Program PWSCF v.5.1.2 starts on 1May2015 at 17:30: 7 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 8 processors<br> R & G space division: proc/nbgrp/npool/nimage = 8<br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Message from routine iosys:<br> london is obsolete, use "vdw_corr='grimme-d2'" instead<br> file Au.pbe-dn-rrkjus_psl.0.1.UPF: wavefunction(s) 5D renormalized<br><br> -------------------------------------<br> Parameters for Dispersion Correction:<br> -------------------------------------<br> atom VdW radius C_6 <br><br> C 2.744 60.710<br> Au 3.349 2818.308<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used<br><br> <br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 834 481 133 120678 53010 7695<br> Max 835 482 134 120681 53042 7698<br> Sum 6675 3855 1067 965431 424179 61573<br> <br><br><br> bravais-lattice index = 8<br> lattice parameter (alat) = 8.0351 a.u.<br> unit-cell volume = 5990.1792 (a.u.)^3<br> number of atoms/cell = 22<br> number of atomic types = 2<br> number of electrons = 102.00<br> number of Kohn-Sham states= 61<br> kinetic-energy cutoff = 65.0000 Ry<br> charge density cutoff = 450.0000 Ry<br> convergence threshold = 1.0E-07<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br><br> celldm(1)= 8.035079 celldm(2)= 2.886751 celldm(3)= 4.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br> a(2) = ( 0.000000 2.886751 0.000000 ) <br> a(3) = ( 0.000000 0.000000 4.000000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.000000 0.000000 0.000000 ) <br> b(2) = ( 0.000000 0.346410 0.000000 ) <br> b(3) = ( 0.000000 0.000000 0.250000 ) <br><br><br> PseudoPot. # 1 for C read from file:<br> ~/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF<br><span style="background-color:rgb(255,255,0)"> MD5 check sum:@@@@@@@@@@@@@@@@@@@@@@@@@</span><br>Pseudo is Ultrasoft + core correction, Zval = 4.0<br> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415<br> Using radial grid of 1073 points, 4 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients <br><br><br> PseudoPot. # 2 for Au read from file:<br> ~/pseudo/Au.pbe-dn-rrkjus_psl.0.1.UPF<br><span style="background-color:rgb(255,255,0)"> MD5 check sum: @@@@@@@@@@@@@@@@@@@@@@@@@</span><br>Pseudo is Ultrasoft + core correction, Zval = 11.0<br> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415<br> Using radial grid of 1279 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br> l(6) = 2<br> Q(r) pseudized with 0 coefficients <br><br><br> atomic species valence mass pseudopotential<br> C 4.00 12.01070 C( 1.00)<br> Au 11.00 107.86820 Au( 1.00)<br><br> 4 Sym. Ops. (no inversion) found ( 3 have fractional translation)<br>.<br>.<br>.<br><br>----------------------------------------------------------------------------------------------------------<br>=====================================================<br>----------------------------------------------------------------------------------------------------------<br><p class="MsoNormal"> </p>
<p class="MsoNormal">Kind regards,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Mohammad Moaddeli</p>
<p class="MsoNormal">Shahid Chamran University of Ahvaz, Ahvaz</p>
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