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<div class="elementToProof"><span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof">Hi,</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof"><br>
</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0">In other attempts to use the LDA-1/2 method in QE version 7.1, I got some more problems besides the rcutv problem. My input to the ld1.x program is as
follows:<br>
</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0"><br>
</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1 ContentPasted3"> &input
<div class="ContentPasted1"> title='P',</div>
<div class="ContentPasted1"> zed=15.,</div>
<div class="ContentPasted1"> rel=1,</div>
<div class="ContentPasted1"> config='[Ne] 3s2 3p3 3d-1',</div>
<div class="ContentPasted1"> iswitch=4,</div>
<div class="ContentPasted1"> dft='PBE'</div>
<div class="ContentPasted1"> /</div>
<div class="ContentPasted1"> &INPUTP</div>
<div class="ContentPasted1"> file_pseudopw='dft05.UPF'</div>
<div class="ContentPasted1"> /</div>
<div class="ContentPasted1"> &test</div>
<div class="ContentPasted1"> file_pseudo='P.pbe-n-kjpaw_psl.1.0.0.UPF',</div>
<div class="ContentPasted1"> file_pseudopw='dft05.UPF',</div>
<div class="ContentPasted1"> rcutv=3.36,</div>
<div class="ContentPasted1"> configts(1)='3s2 3p3 3d-1',</div>
<div class="ContentPasted1"> configts(2)='3s2 3p2.5 3d-1'</div>
<div class="ContentPasted1"> /</div>
<br>
</span></span></span></div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1"><span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted2">However, when running the program with the
command</span></span></span> <span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted0 ContentPasted1 ContentPasted3 ContentPasted4">mpirun -n 64</span></span></span> ~/qe-7.1/bin/ld1.x < input.in > output.out,
<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted5">I got the following result</span></span></span>:</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1"><br>
</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1 ContentPasted6">--------------------------- All-electron run ----------------------------
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</div>
<div class="ContentPasted6"> P </div>
<div class="ContentPasted6"> scalar relativistic calculation</div>
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</div>
<div class="ContentPasted6"> atomic number is 15.00</div>
<div class="ContentPasted6"> dft =SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14</div>
<div class="ContentPasted6"> Exchange-correlation= SLA PW PBX PBC</div>
<div class="ContentPasted6"> ( 1 4 3 4 0 0 0)</div>
<div class="ContentPasted6"> mesh =1147 r(mesh) = 101.18493 a.u. xmin = -7.00 dx = 0.01250</div>
<div class="ContentPasted6"> 1 Ry = 13.60569312 eV, c = 137.03599908</div>
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</div>
<div class="ContentPasted6"> n l nl e(Ry) e(Ha) e(eV)</div>
<div class="ContentPasted6"> 1 0 1S 1( 2.00) -153.1838 -76.5919 -2084.1715</div>
<div class="ContentPasted6"> 2 0 2S 1( 2.00) -12.7881 -6.3941 -173.9915</div>
<div class="ContentPasted6"> 2 1 2P 1( 6.00) -9.1501 -4.5751 -124.4937</div>
<div class="ContentPasted6"> 3 0 3S 1( 2.00) -1.0267 -0.5134 -13.9693</div>
<div class="ContentPasted6"> 3 1 3P 1( 3.00) -0.4047 -0.2024 -5.5068</div>
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<div class="ContentPasted6"> final scf error: 4.7E-15 reached in 24 iterations</div>
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</div>
<div class="ContentPasted6"> Etot = -683.805637 Ry, -341.902819 Ha, -9303.649657 eV</div>
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</div>
<div class="ContentPasted6"> Ekin = 685.944791 Ry, 342.972395 Ha, 9332.754319 eV</div>
<div class="ContentPasted6"> Encl = -1630.856241 Ry, -815.428120 Ha, -22188.929540 eV</div>
<div class="ContentPasted6"> Eh = 307.091979 Ry, 153.545990 Ha, 4178.199232 eV</div>
<div class="ContentPasted6"> Exc = -45.986166 Ry, -22.993083 Ha, -625.673668 eV</div>
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<div class="ContentPasted6"> normalization and overlap integrals</div>
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</div>
<div class="ContentPasted6"> s(1S/1S) = 1.000000 <r> = 0.1036 <r2> = 0.0144 r(max) = 0.0675</div>
<div class="ContentPasted6"> s(1S/2S) = -0.000920</div>
<div class="ContentPasted6"> s(1S/3S) = -0.000269</div>
<div class="ContentPasted6"> s(2S/2S) = 1.000000 <r> = 0.5197 <r2> = 0.3221 r(max) = 0.4187</div>
<div class="ContentPasted6"> s(2S/3S) = -0.000137</div>
<div class="ContentPasted6"> s(2P/2P) = 1.000000 <r> = 0.4853 <r2> = 0.2957 r(max) = 0.3559</div>
<div class="ContentPasted6"> s(2P/3P) = -0.000093</div>
<div class="ContentPasted6"> s(3S/3S) = 1.000000 <r> = 1.8959 <r2> = 4.1855 r(max) = 1.5753</div>
<div class="ContentPasted6"> s(3P/3P) = 1.000000 <r> = 2.3728 <r2> = 6.7870 r(max) = 1.8302</div>
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</div>
<div class="ContentPasted6"> ------------------------ End of All-electron run ------------------------</div>
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</div>
<div class="ContentPasted6"> --------------------------- All-electron run ----------------------------</div>
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</div>
<div class="ContentPasted6"> P </div>
<div class="ContentPasted6"> scalar relativistic calculation</div>
<div><br class="ContentPasted6">
</div>
<div class="ContentPasted6"> atomic number is 15.00</div>
<div class="ContentPasted6"> dft =SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14</div>
<div class="ContentPasted6"> Exchange-correlation= SLA PW PBX PBC</div>
<div class="ContentPasted6"> ( 1 4 3 4 0 0 0)</div>
<div class="ContentPasted6"> mesh =1147 r(mesh) = 101.18493 a.u. xmin = -7.00 dx = 0.01250</div>
<div class="ContentPasted6"> 1 Ry = 13.60569312 eV, c = 137.03599908</div>
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</div>
<div class="ContentPasted6"> n l nl e(Ry) e(Ha) e(eV)</div>
<div class="ContentPasted6"> 1 0 1S 1( 2.00) -153.5575 -76.7788 -2089.2566</div>
<div class="ContentPasted6"> 2 0 2S 1( 2.00) -13.1560 -6.5780 -178.9968</div>
<div class="ContentPasted6"> 2 1 2P 1( 6.00) -9.5186 -4.7593 -129.5069</div>
<div class="ContentPasted6"> 3 0 3S 1( 2.00) -1.3545 -0.6773 -18.4292</div>
<div class="ContentPasted6"> 3 1 3P 1( 2.50) -0.7104 -0.3552 -9.6650</div>
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<div class="ContentPasted6"> final scf error: 7.4E-15 reached in 25 iterations</div>
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</div>
<div class="ContentPasted6"> Etot = -683.528192 Ry, -341.764096 Ha, -9299.874819 eV</div>
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</div>
<div class="ContentPasted6"> Ekin = 685.688873 Ry, 342.844437 Ha, 9329.272384 eV</div>
<div class="ContentPasted6"> Encl = -1625.315002 Ry, -812.657501 Ha, -22113.537149 eV</div>
<div class="ContentPasted6"> Eh = 301.823912 Ry, 150.911956 Ha, 4106.523530 eV</div>
<div class="ContentPasted6"> Exc = -45.725975 Ry, -22.862988 Ha, -622.133584 eV</div>
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</div>
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</div>
<div class="ContentPasted6"> normalization and overlap integrals</div>
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</div>
<div class="ContentPasted6"> s(1S/1S) = 1.000000 <r> = 0.1036 <r2> = 0.0144 r(max) = 0.0675</div>
<div class="ContentPasted6"> s(1S/2S) = -0.000920</div>
<div class="ContentPasted6"> s(1S/3S) = -0.000274</div>
<div class="ContentPasted6"> s(2S/2S) = 1.000000 <r> = 0.5196 <r2> = 0.3220 r(max) = 0.4187</div>
<div class="ContentPasted6"> s(2S/3S) = -0.000140</div>
<div class="ContentPasted6"> s(2P/2P) = 1.000000 <r> = 0.4852 <r2> = 0.2955 r(max) = 0.3559</div>
<div class="ContentPasted6"> s(2P/3P) = -0.000098</div>
<div class="ContentPasted6"> s(3S/3S) = 1.000000 <r> = 1.8589 <r2> = 4.0042 r(max) = 1.5557</div>
<div class="ContentPasted6"> s(3P/3P) = 1.000000 <r> = 2.2422 <r2> = 5.9687 r(max) = 1.7851</div>
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</div>
<div class="ContentPasted6"> ------------------------ End of All-electron run ------------------------</div>
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</span></span></span></div>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1 ContentPasted6 ContentPasted7 ContentPasted8">So, files ld1.wfc and vx.pot were written, but the program<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted9">
remained running and did not write the file</span></span></span> <span class="HwtZe" lang="en">
<span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted0 ContentPasted1 ContentPasted3 ContentPasted10">dft05.UPF</span></span></span>.
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<span class="HwtZe ContentPasted11" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11">Are there any errors in my input file?</span></span>
<span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11">If so, why does the program run and never write the final pseudopotential?</span></span>
<span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11">Is there any way to fix this?</span></span></span></div>
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<span class="HwtZe ContentPasted11" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11"></span></span><span class="jCAhz"><span class="ryNqvb"></span></span><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11"><br>
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<span class="HwtZe ContentPasted11" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11">Thank you very much for your attention,</span></span><span class="jCAhz"><span class="ryNqvb"></span></span><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11"><br>
</span></span></span></div>
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<span class="HwtZe ContentPasted11" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11"><br>
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<span class="HwtZe ContentPasted11" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb ContentPasted11">Luis - Federal University of Paraná</span></span></span><br>
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<span class="HwtZe" lang="en"><span class="jCAhz ChMk0b"><span class="ryNqvb elementToProof ContentPasted0 ContentPasted1 ContentPasted6 ContentPasted7 ContentPasted8"><br>
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