Hello,<div>I am trying to make an alternative pseudopotential for Ti, and I have the following wanrings and errors, that I have not been able to avoid changing parameters</div><div><br></div><div><br></div><div><div> --------------------- Generating NC pseudopotential ---------------------</div>
<div><br></div><div><br></div><div> Generating local potential from pseudized AE potential:</div><div> Matching radius rcloc = 1.1000</div><div><br></div><div> Local pseudo, rcloc= 1.088 Estimated cut-off energy= 20.72 Ry</div>
<div><br></div><div><br></div><div> Wfc 3S rcut= 1.088 Estimated cut-off energy= 40.68 Ry</div><div> Using 4 Bessel functions for this wfc, rho(0) = 0.010</div><div> This function has 0 nodes for 0 < r < 1.088</div>
<div><br></div><div><br></div><div> Wfc 3P rcut= 1.088 Estimated cut-off energy= 149.03 Ry</div><div> This function has 0 nodes for 0 < r < 1.088</div><div><br></div><div><br></div><div> Wfc 3D rcut= 1.088 Estimated cut-off energy= 194.63 Ry</div>
<div> This function has 0 nodes for 0 < r < 1.088</div><div><br></div><div><br></div><div> Wfc 4S rcut= 3.031 Estimated cut-off energy= 4.89 Ry</div><div> Using 4 Bessel functions for this wfc, rho(0) = 0.010</div>
<div><div> This function has 0 nodes for 0 < r < 3.031</div><div><br></div></div></div><div>............</div><div><div> WARNING! Expected number of nodes: 0= 1- 0- 1, number of nodes found: 2.</div>
<div> Setting wfc to zero for this iteration.</div><div> (This warning will only be printed once per wavefunction)</div><div><br></div><div><br></div><div> WARNING! Expected number of nodes: 1= 2- 0- 1, number of nodes found: 2.</div>
<div> Setting wfc to zero for this iteration.</div><div> (This warning will only be printed once per wavefunction)</div><div>.............</div><div><br></div><div><div> ------------------------ End of All-electron run ------------------------</div>
<div><br></div><div><br></div><div> WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes found: 1.</div><div> Setting wfc to zero for this iteration.</div><div> (This warning will only be printed once per wavefunction)</div>
<div><br></div><div><br></div><div> WARNING! Expected number of nodes: 0= 3- 2- 1, number of nodes found: 1.</div><div> Setting wfc to zero for this iteration.</div><div> (This warning will only be printed once per wavefunction)</div>
<div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> from run_pseudo : error # 1</div><div> Errors in PS-KS equation</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br></div></div><div><br></div><div>The input is the following</div><div><div>&input</div><div> title='Ti ultrasofts pp',</div><div> zed=22.0,</div><div> iswitch=3,</div><div> rel=1,</div><div>
dft='PBE'</div><div> config='[Ne] 3s2 3p6 3d2 4s2 4p0',</div><div>! nld=2,</div><div> /</div><div> &inputp</div><div> pseudotype=2,</div><div> upf_v1_format=.true.,</div><div> file_pseudopw='Ti-pbe-rrkjus.UPF',</div>
<div> lloc=-1,</div><div> rcloc=1.10,</div><div> nlcc=.false.,</div><div> rho0=0.01,</div><div> author='EMP',</div><div> /</div><div>4</div><div>3S 1 0 2.00 0.00 1.10 1.10</div><div>3P 2 1 6.00 0.00 1.10 1.10</div>
<div>3D 3 2 2.00 0.00 1.10 1.10</div><div><div>4S 2 0 2.00 0.00 3.00 3.00</div><div>&TEST</div><div> nconf=1,</div><div> ecutmin=20.0,</div><div> ecutmax=100.0,</div><div> configts(1)='[Ne] 3s2 3p6 3d2 4s2 4p0',</div>
<div><br></div><div>In fact, I want to make an ultrasoft, this input is for norm conserving hust ti isolate the source of the error. </div><div><br></div></div></div><div>thanks</div><br>-- <br>Eduardo Menendez<br>Departamento de Fisica<br>
Facultad de Ciencias<br>Universidad de Chile<br>Phone: (56)(2)9787439<br>URL: <a href="http://fisica.ciencias.uchile.cl/~emenendez">http://fisica.ciencias.uchile.cl/~emenendez</a><br>
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