<div>Dear All,</div><div><br></div><div>Recently, I tested <a href="http://Fe.pz-spn-rrkjus.in">Fe.pz-spn-rrkjus.in</a> and <a href="http://Fe.rel-pz-spn-rrkjus.in">Fe.rel-pz-spn-rrkjus.in</a> from pslibrary. There are two "problems" in the output:</div>
<div><br></div><div>1. the energy in the test with spherical waves is a little lower than that from all electron calculation. Is it reasonable? </div><div>part of output:</div><div> n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)</div>
<div> 1 0 3S 1( 2.00) -6.87296 -6.87292 -0.00004</div><div> 2 1 3P 1( 6.00) -4.40452 -4.40448 -0.00004</div><div> 2 0 4S 1( 2.00) -0.40342 -0.40341 -0.00001</div>
<div> 3 2 3D 1( 6.00) -0.56965 -0.56961 -0.00003</div><div> 3 1 4P 1( 0.00) -0.10550 -0.10550 -0.00000</div><div><br></div><div> Cutoff (Ry) : 110.0</div><div> N = 1 N = 2 N = 3</div>
<div> E(L=0) = -6.8963 Ry -0.4136 Ry -0.0008 Ry</div><div> E(L=1) = -4.4514 Ry -0.1311 Ry 0.0203 Ry</div><div> E(L=2) = -0.5736 Ry 0.0340 Ry 0.0747 Ry</div><div><br></div><div>
Here -6.8963 < -6.87296, -4.4514 < -4.40452.</div><div><br></div><div>2. For some test configurations, the difference of PS and AE are very large. And some configuration tests even failed and give error "from chargeps : error # 1 negative rho".</div>
<div><br></div><div> n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)</div><div> 1 0 3S 1( 2.00) -9.60696 -12.19076 2.58380</div><div> 2 1 3P 1( 6.00) -7.12183 -7.12183 0.00000</div>
<div> 2 0 4S 1( 0.00) -2.30301 -2.30301 0.00000</div><div> 3 2 3D 1( 5.00) -3.19807 -0.29435 -2.90371</div><div> 3 1 4P 1( 0.00) -1.76774 -1.76774 0.00000</div>
<div> </div><div>The inputs for Fe pseudopotential and my test are shown below, I am not sure if there is something wrong with my test input. Please let me know if it is not correct.</div><div><br></div><div><a href="http://Fe.pz-spn-rrkjus.in">Fe.pz-spn-rrkjus.in</a>:</div>
<div><br></div><div>&input</div><div> title='Fe',</div><div> zed=26.,</div><div> rel=1,</div><div> config='[Ar] 4s2.0 3d6.0 4p0',</div><div> iswitch=3,</div><div> dft='LDA'</div><div>
/</div><div> &inputp</div><div> pseudotype=3,</div><div> file_pseudopw='Fe.pz-spn-rrkjus.UPF',</div><div> author='ADC',</div><div> lloc=-2,</div><div> rcloc=1.8,</div><div> which_augfun='PSQ',</div>
<div> rmatch_augfun=0.68,</div><div> nlcc=.true.,</div><div> new_core_ps=.true.,</div><div> rcore=0.6,</div><div> tm=.true.</div><div> /</div><div>6</div><div>3S 1 0 2.00 0.00 1.10 1.30 0.0</div><div>4S 2 0 2.00 0.00 0.80 1.40 0.0</div>
<div>3P 2 1 6.00 0.00 1.00 1.30 0.0</div><div>4P 3 1 0.00 0.00 1.00 1.60 0.0</div><div>3D 3 2 6.00 0.00 1.40 2.00 0.0</div><div>3D 3 2 0.00 -0.40 1.40 2.00 0.0</div><div><br></div><div><a href="http://Fe.testpz-spn-rrkjus.in">Fe.testpz-spn-rrkjus.in</a>:</div>
<div><br></div><div> &input</div><div> iswitch=2,</div><div><br></div><div> rel=1,</div><div> zed=26.0,</div><div> config="[Ne] 3s2 3p6 4s2 3d6 4p0"</div><div> dft='LDA',</div>
<div> /</div><div> &test</div><div> file_pseudo="Fe.pz-spn-rrkjus.UPF",</div><div> nconf=8,</div><div> configts(1)="3s2 3p6 4s2 3d6 4p0",</div><div> configts(2)="3s2 3p6 4s2 3d5 4p0",</div>
<div> configts(3)="3s2 3p6 4s2 3d4 4p0",</div><div> configts(4)="3s2 3p6 4s2 3d3 4p0",</div><div> configts(5)="3s2 3p6 4s1 3d6 4p0",</div><div> configts(6)="3s2 3p6 4s0 3d6 4p0",</div>
<div> configts(7)="3s2 3p6 4s0 3d5 4p0",</div><div> configts(8)="3s2 3p6 4s0 3d4 4p0",</div><div> ecutmin=30,ecutmax=110,decut=20</div><div> /</div><div><br></div><div>P.S. I didn't find Tb and Dy pseudopotential for Quantum Espresso, please kindly let me know if someone can provide or know where to find them. I actually tried to create them using ld1.x, but the result is very bad and it is frustrating. </div>
<div><br></div>-- <br> Best Regards.<br> Peng <br>