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Hello,</div>
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I would like to simulate the phonon DOS of MgO without symmetry searching. The scf and ph.x calculations appear to execute without error. However, from q2r.x, I get the following output and error message:</div>
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reading grid info from file MgO.dyn0
<div> reading force constants from file MgO.dyn1</div>
<div> macroscopic fields = T</div>
<div> 3.22976 0.09223 0.09223</div>
<div> 0.09223 3.22976 -0.09223</div>
<div> 0.09223 -0.09223 3.22976</div>
<div> na= 1</div>
<div> 1.98485 -0.00386 -0.00386</div>
<div> -0.00386 1.98485 0.00386</div>
<div> -0.00386 0.00386 1.98485</div>
<div> na= 2</div>
<div> -1.98782 -0.04904 -0.04904</div>
<div> -0.04904 -1.98782 0.04904</div>
<div> -0.04904 0.04904 -1.98782</div>
<div> nqs= 1</div>
<div> q= 0.00000000 0.00000000 0.00000000</div>
<div> reading force constants from file MgO.dyn2</div>
<div> nqs= 2</div>
<div> q= -0.25000000 0.25000000 -0.25000000</div>
<div> q= 0.25000000 -0.25000000 0.25000000</div>
<div> reading force constants from file MgO.dyn3</div>
<div> nqs= 1</div>
<div> q= 0.50000000 -0.50000000 0.50000000</div>
<div> reading force constants from file MgO.dyn4</div>
<div> nqs= 2</div>
<div> q= 0.25000000 -0.25000000 0.25000000</div>
<div> 1 1 4</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine init (1):</div>
<div> nc already filled: wrong q grid or wrong nr</div>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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I'm guessing this happens because the q-point (1/4, -1/4, 1/4) is detected twice. Could someone suggest a workaround to this error? I'm attaching my input files below. Without nosym and noinv enabled, the calculation executes without error. I am running version
7.0 of Quantum ESPRESSO. </div>
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Thank you for your help,</div>
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Connor Wilson</div>
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Brock University</div>
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St. Catharines, ON, CAN</div>
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Condensed Matter and Materials Science</div>
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<span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;"> %%%%%%%%%%% pw.x %%%%%%%%%%%%%%</span></div>
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&CONTROL
<div> calculation='scf',</div>
<div> restart_mode='from_scratch',</div>
<div> prefix = 'MgO',</div>
<div> pseudo_dir = '.......',</div>
<div> outdir = '........',</div>
<div>/</div>
<div><br>
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<div>&SYSTEM</div>
<div> ibrav = 2,</div>
<div> nosym = .true.,</div>
<div> noinv = .true.,</div>
<div> celldm(1) = 7.950711772832028,</div>
<div> nat = 2,</div>
<div> ntyp = 2,</div>
<div> ecutwfc = 75.0,</div>
<div> ecutrho = 750.0,</div>
<div> occupations = 'fixed',</div>
<div>/</div>
<div><br>
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<div>&ELECTRONS</div>
<div> conv_thr = 1.0d-10,</div>
<div> mixing_beta = 0.7,</div>
<div>/</div>
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<div>ATOMIC_SPECIES</div>
<div>Mg 24.305 Mg.pbesol-spnl-kjpaw_psl.1.0.0.UPF</div>
<div>O 15.999 O.pbesol-n-kjpaw_psl.1.0.0.UPF</div>
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<div>K_POINTS {automatic}</div>
<div>4 4 4 1 1 1</div>
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<div>ATOMIC_POSITIONS (crystal)</div>
<div>Mg 0.000000000 0.000000000 0.000000000</div>
<div>O 0.500000000 0.500000000 0.500000000</div>
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<span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;">%%%%%%%%%%% ph.x %%%%%%%%%%%%%%</span><br>
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&INPUTPH
<div> tr2_ph = 1.0d-19,</div>
<div> prefix = 'MgO',</div>
<div> amass(1) = 24.305,</div>
<div> amass(2) = 15.999,</div>
<div> outdir = '..............',</div>
<div> fildyn = 'MgO.dyn',</div>
<div> ldisp = .true.,</div>
<div> nq1 = 4,</div>
<div> nq2 = 4,</div>
<div> nq3 = 4,</div>
<div>/</div>
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<span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;">%%%%%%%%%%% q2r.x %%%%%%%%%%%%%%</span><br>
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&INPUT
<div> fildyn = 'MgO.dyn',</div>
<div> zasr = 'simple',</div>
<div> flfrc = 'MgO.fc'</div>
<div>/</div>
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