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<div>Hello everyone </div>
<div> </div>
<div>I am getting an conflicting values for icorr while running the following code. As it was discussed in various pw forums we can get rid of this problem by using similar pseudo potentials for all atoms . But none of them helped. Any small hint or help is welcomed.</div>
<div> </div>
<div>Thanks</div>
<div>Kartikeya Dixit</div>
<div>Ph.D Candidate</div>
<div>IIT Kanpur, India </div>
<div> </div>
<div>&control<br /> calculation='cp',<br /> restart_mode='from_scratch',<br /> nstep=100, iprint=20, isave=20,<br /> dt=2,<br /> ndr=100, ndw=101,<br /> dt= 2.0d0,<br /> pseudo_dir='/home/bmrl/qe-6.0/pseudo/',<br /> outdir='/home/bmrl/qe-6.0/tempdir/',<br /> /<br /> &system<br /> ibrav=1, celldm(1)=14, celldm(2)=14, celldm(3)=14,<br /> nat=199, ntyp=5, nbnd=256, nspin=1,<br /> ecutwfc=80.0, ecutrho=320.0,<br /> nr1b=16, nr2b=16, nr3b=16,<br /> qcutz=150., q2sigma=2.0, ecfixed=16.0,<br /> /<br /> &electrons<br /> electron_dynamics='damp', electron_damping=0.0000002,<br /> startingwfc='random', ampre=0.01,<br /> emass=700., emass_cutoff=3.,<br /> orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20<br /><br /> /<br /> &ions<br /> ion_dynamics='none',<br /> ion_radius(1)=1.0, ion_radius(2)=1.0,<br /> /<br />ATOMIC_SPECIES <br /> Si 28.08000 si_pbe_v1.uspp.F.UPF <br /> O 15.99000 o_pbe_v1.2.uspp.F.UPF<br /> Na 22.99000 na_lda_v1.5.uspp.F.UPF <br /> Ca 40.01000 ca_lda_v1.uspp.F.UPF<br /> P 30.9737 p_pbe_v1.5.uspp.F.UPF<br />ATOMIC_POSITIONS angstrom <br />Si 4.58900 5.79900 3.65300<br />O 5.87000 6.77300 3.69900<br />O 3.30800 4.82400 3.60700<br />Si 12.66600 6.14700 13.28300<br />O 11.33300 6.84800 13.85200<br />O 14.00000 5.44600 12.71400<br />Si 13.42100 6.69800 10.30200<br />O 13.02500 5.21400 9.82100<br />O 13.81800 8.18400 10.78300<br />Si 12.83700 13.92200 6.94600<br />O 13.10900 13.92200 8.53300<br />O 12.56600 13.92200 5.35800<br />Si 5.07400 1.78800 2.23300<br />O 5.51200 0.23900 2.24600<br />O 4.63500 3.33800 2.21900<br />Si 13.66600 12.03300 13.04100<br />O 13.77000 13.33800 12.10400<br />O 13.56300 10.72700 13.97800<br />Si 8.35900 9.14700 8.12400<br />O 8.84900 7.67500 7.69500<br />O 7.86800 10.62000 8.55400<br />Si 10.93800 10.36000 7.39000<br />O 10.83500 10.72600 5.82600<br />O 11.04100 9.99300 8.95600<br />Si 13.73500 2.84300 7.51400<br />O 13.99200 4.19400 6.67700<br />O 13.47800 1.49100 8.35200<br />Si 1.21600 4.20800 2.31800<br />O 0.79500 5.47800 1.42200<br />O 1.63800 2.93800 3.21400<br />Si 7.36900 6.08800 5.75300<br />O 7.24200 4.51900 6.09300<br />O 7.49600 7.65800 5.41400<br />Si 11.45900 8.36500 2.26300<br />O 10.71600 9.79200 2.21700<br />O 12.20200 6.93600 2.30800<br />Si 1.14200 8.52700 0.45500<br />O 0.07200 9.64000 0.90900<br />O 2.21300 7.41300 0.00000<br />Si 2.69800 5.78500 13.85000<br />O 4.28200 5.96200 13.62400<br />O 1.11300 5.60700 14.07700<br />Si 6.47400 7.12400 9.91200<br />O 8.07000 7.06000 10.11700<br />O 4.87700 7.18800 9.70700<br />Si 5.91600 11.46300 7.85400<br />O 5.97700 11.15400 9.43300<br />O 5.85500 11.77300 6.27500<br />Si 0.33400 5.58200 5.76500<br />O 0.00000 4.44000 4.68100<br />O 0.66900 6.72400 6.85100<br />Si 2.14700 9.39000 4.25700<br />O 1.41200 9.56300 2.83500<br />O 2.88200 9.21800 5.68000<br />Si 7.73200 1.29900 7.67700<br />O 7.02200 0.00000 8.31000<br />O 8.44300 2.59900 7.04500<br />Si 6.01300 9.46600 3.64800<br />O 6.97200 9.32900 2.36200<br />O 5.05300 9.60200 4.93500<br />Si 5.21400 3.34200 0.09400<br />O 3.61800 3.55100 0.08700<br />O 6.81100 3.13200 0.10200<br />Si 13.82100 7.38800 0.89100<br />O 13.85000 5.92700 0.21500<br />O 13.79200 8.85000 1.56700<br />Si 12.66300 6.43600 6.40500<br />O 13.73700 6.18300 7.57700<br />O 11.58800 6.68900 5.23100<br />Si 8.98300 7.48300 0.68000<br />O 9.27700 8.92900 0.03600<br />O 8.68900 6.03600 1.32400<br />Si 11.90000 3.62700 5.91500<br />O 12.86800 3.35600 4.65700<br />O 10.93200 3.89800 7.17300<br />Si 3.31500 0.48700 11.07200<br />O 4.72200 0.00000 11.68500<br />O 1.90800 0.97300 10.45800<br />Si 10.86800 9.80200 13.98600<br />O 9.48400 10.62500 14.00000<br />O 12.25300 8.97900 13.97300<br />Si 2.59100 4.09500 9.39400<br />O 1.03600 4.43100 9.64300<br />O 4.14700 3.75900 9.14600<br />Si 10.88300 13.25000 10.40500<br />O 9.91300 13.99400 9.35800<br />O 11.85400 12.50500 11.45300<br />Si 5.51300 3.36600 11.96600<br />O 6.02500 4.15800 10.66100<br />O 4.99900 2.57300 13.27100<br />Si 4.57400 1.39800 6.81700<br />O 5.29500 -0.00100 6.47800<br />O 3.85200 2.79800 7.15600<br />Si 9.66300 13.42600 12.44600<br />O 11.10300 14.00100 12.87600<br />O 8.22100 12.85000 12.01500<br />O 2.84900 1.46000 4.54500<br />Na 1.43500 0.00000 4.87800<br />Na 4.71700 0.59700 4.44100<br />O 6.51300 6.30600 1.07600<br />Na 4.49900 6.27200 1.50500<br />Na 6.96300 8.01800 0.02100<br />O 8.94100 4.63100 3.95500<br />Na 10.50800 5.84900 3.40100<br />Na 7.24400 5.18300 2.92600<br />O 5.21800 8.46800 12.73700<br />Na 6.52400 7.31800 13.84000<br />Na 4.12900 9.67700 14.00000<br />O 13.92300 10.84600 6.31100<br />Na 14.08000 9.15300 5.14800<br />Na 14.01200 10.32400 8.30200<br />O 12.67900 3.73200 1.06100<br />Na 11.06500 4.47200 0.01500<br />Na 13.24700 1.92100 0.26000<br />O 0.38100 11.49700 2.74500<br />Na -0.00300 12.98400 4.11800<br />Na -0.02400 12.19000 0.84800<br />O 12.69500 11.54900 -0.02700<br />Na 14.00500 11.61100 1.56200<br />Na 11.47100 9.90200 0.15500<br />O 12.93100 2.42300 10.52600<br />Na 12.76800 0.37300 10.40500<br />Na 11.41800 3.29900 9.43600<br />O 5.97200 12.60400 13.98600<br />Na 7.56400 13.91100 13.98500<br />Na 4.20800 13.66800 13.99400<br />O 2.38100 11.65800 3.62200<br />Na 4.41800 11.34600 3.65700<br />Na 1.81200 12.67600 5.31900<br />O 7.41900 0.69600 3.78200<br />Na 7.09000 2.53200 2.90600<br />Na 9.34400 0.08000 3.38600<br />O 10.08900 8.68600 6.19400<br />Na 9.54700 7.42500 4.65700<br />Na 12.12700 8.98200 6.15400<br />O 1.43000 7.49600 12.22400<br />Na -0.03100 6.04300 12.24900<br />Na 0.55000 9.35700 12.29000<br />O 10.32100 2.31300 2.30900<br />Na 10.03900 4.31100 1.89200<br />Na 9.85500 1.19000 0.64600<br />O 5.31600 14.02400 9.45400<br />Na 4.23600 12.35700 8.90800<br />Na 7.18700 13.94500 8.59500<br />O 9.80100 12.20400 7.08500<br />Na 7.75000 12.38400 7.15600<br />Na 10.65700 14.07800 7.09300<br />Ca 4.56100 5.52000 6.16700<br />O 4.66800 6.49000 5.94800<br />Ca 0.70900 6.22500 3.60700<br />O 1.06200 7.16000 3.61700<br />Ca 9.02700 4.81900 8.04500<br />O 8.56900 4.91300 8.92900<br />Ca 0.91200 2.61900 0.52500<br />O 1.39500 3.45100 0.25100<br />Ca 3.26800 8.04200 1.89400<br />O 3.86200 8.44900 2.58800<br />Ca 12.52200 11.95200 3.31400<br />O 12.50600 11.17900 3.94800<br />Ca 7.04800 1.53600 11.50100<br />O 6.93600 0.77700 10.86000<br />Ca 10.15100 2.02800 11.09500<br />O 10.09500 1.10600 10.71000<br />Ca 5.94800 8.21800 7.89200<br />O 5.93100 8.02500 6.91100<br />Ca 10.65300 6.06200 9.08800<br />O 10.79700 7.05200 9.07700<br />Ca 9.10300 12.01900 9.98700<br />O 8.71400 11.23900 10.47900<br />Ca 1.74100 4.74200 12.15400<br />O 2.40200 3.99300 12.18400<br />Ca 4.85400 13.87100 2.33500<br />O 3.86900 13.78100 2.48000<br />Ca 6.61900 13.41200 4.14000<br />O 6.86100 12.45900 4.32300<br />Ca 0.71800 8.01100 8.91000<br />O 1.59700 8.47800 9.00900<br />Ca 13.04600 0.87400 6.23000<br />O 12.65200 1.16200 5.35700<br />Ca 2.03400 12.31700 9.63700<br />O 1.48600 11.82800 10.31600<br />Ca 10.80200 -0.01300 6.77900<br />O 10.81900 0.03400 5.78000<br />Ca 3.39300 7.00500 7.80800<br />O 2.85800 7.65300 7.26700<br />O 3.06000 13.09700 0.29000<br />O 3.52100 11.84900 0.81000<br />O 2.16500 12.25300 1.01600<br />O 2.14800 13.66100 0.27400<br />O 3.50300 13.25700 0.06800<br />O 2.56500 12.60400 0.70600<br />P 2.77000 11.70100 1.12100<br />O 2.62500 11.00400 1.53700<br />P 3.66600 12.54600 0.39600<br />O 4.41500 12.69300 0.08500<br />P 2.71000 13.30100 0.29100<br />O 2.44500 14.02300 -0.01000<br />P 2.31000 12.95000 0.60100<br />O 1.70500 13.50100 0.49600</div>
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