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<span class="x_elementToProof ContentPasted0" style="font-size:12pt;margin:0px;background-color:rgb(255, 255, 255)">Hi,</span>
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I am getting the above error for the below given input. I have tried changing various convergence parameters and tried different PP, as well. I have changed the diagonalization scheme as well, but nothing works. Is the problem with memory? is the problem
in storage?</div>
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<span style="margin:0px" class="ContentPasted0">pwscf.in file:</span><br class="ContentPasted0">
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&CONTROL
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> calculation = 'vc-relax'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> etot_conv_thr = 1.0000000000d-04</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> forc_conv_thr = 1.0000000000d-04</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> outdir = './out/'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> prefix = 'GeO'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> pseudo_dir = './'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> tprnfor = .true.</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> tstress = .true.</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> verbosity = 'high'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">/</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">&SYSTEM</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> degauss = 1.4699723600d-02</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> ecutrho = 5.6000000000d+02</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> ecutwfc = 7.0000000000d+01</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> ibrav = 0</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> nat = 10</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> nosym = .false.</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> ntyp = 2</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> occupations = 'smearing'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> smearing = 'cold'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">/</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">&ELECTRONS</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> diagonalization = 'cg'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> conv_thr = 2.0000000000d-09</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> electron_maxstep = 80</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> mixing_beta = 4.0000000000d-01</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">/</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">&ions</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">/</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">&cell</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> cell_dofree='ibrav'</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">/</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">ATOMIC_SPECIES</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">ATOMIC_POSITIONS crystal</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">Ga 0.4471966475 0.0000000011 0.6859179080</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">Ga 0.4700406687 0.5000000006 0.2052389384</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">Ga 0.5528033290 0.0000000011 0.3140819491</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">Ga 0.5299593078 0.5000000006 0.7947609187</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.4986323370 0.0000000011 0.2564910047</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.4421339927 0.5000000006 0.4357060552</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.4454990012 0.5000000006 0.8910470270</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.5013676996 0.0000000011 0.7435090276</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.5578659903 0.5000000006 0.5642939771</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">O 0.5545010086 0.5000000006 0.1089530053</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">K_POINTS automatic</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">1 11 6 0 0 0</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px">CELL_PARAMETERS angstrom</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> 37.3573379517 0.0000000000 0.0000000000</div>
<div class="x_ContentPasted0 ContentPasted0" style="margin:0px"> 0.0000000000 3.0829679966 0.0000000000</div>
-1.3900632723 0.0000000000 5.7093698156<br class="ContentPasted0">
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The output looks like follows:</div>
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iteration # 14 ecut= 70.00 Ry beta= 0.40
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> CG style diagonalization</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 362 MiB given to the printing process from OS</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 167615 MiB available memory on the node where the printing process lives</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">------------------</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> c_bands: 1 eigenvalues not converged</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> ethr = 5.11E-07, avg # of iterations = 3.9</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> negative rho (up, down): 2.218E-04 0.000E+00</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> total cpu time spent up to now is 2972.6 secs</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> WARNING: integrated charge= 87.99995884, expected= 88.00000000</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> total energy = -1362.09202471 Ry</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> estimated scf accuracy < 0.00383285 Ry</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> iteration # 15 ecut= 70.00 Ry beta= 0.40</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> CG style diagonalization</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 362 MiB given to the printing process from OS</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 167615 MiB available memory on the node where the printing process lives</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">------------------</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> ethr = 5.11E-07, avg # of iterations = 3.6</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> negative rho (up, down): 2.213E-04 0.000E+00</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> total cpu time spent up to now is 2995.8 secs</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> WARNING: integrated charge= 87.99994787, expected= 88.00000000</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> total energy = -1362.09196168 Ry</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> estimated scf accuracy < 0.00285417 Ry</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> iteration # 16 ecut= 70.00 Ry beta= 0.40</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> CG style diagonalization</div>
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<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 362 MiB given to the printing process from OS</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> 167616 MiB available memory on the node where the printing process lives</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px">------------------</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> c_bands: 1 eigenvalues not converged</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> c_bands: 1 eigenvalues not converged</div>
<div class="x_ContentPasted1 ContentPasted0" style="margin:0px"> ethr = 5.11E-07, avg # of iterations = 3.4</div>
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Best,</div>
<span class="x_elementToProof x_ContentPasted0 x_ContentPasted1 ContentPasted0" style="font-size:12pt;margin:0px;background-color:rgb(255, 255, 255)">Eesha</span><br>
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