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<P>Dear all,</P>
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<P>I obtained the NMR chemical shifts of Li15Si4 from the calculations using GIPAW method.</P>
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<P>However, I found strange error messages in the output file as below.</P>
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<P>I have no idea for this problem as a beginner of QE package. </P>
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<P>Could you give any hints or solutions?</P>
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<P>A fact that the Li15Si4 system is metallic seems to be related to the problem but I am not sure.</P>
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<P>Best regards,</P>
<P> </P>
<P>Sung Chul Jung.</P>
<P> </P>
<P><BR> Program GIPAW v.4.3.2 starts on 25Oct2011 at 14:31:16</P>
<P> This program is part of the open-source Quantum ESPRESSO suite<BR> for quantum simulation of materials; please cite<BR> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<BR> URL <A href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</A>",<BR> in publications or presentations arising from this work. More details at<BR> <A href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</A></P>
<P> Parallel version (MPI), running on 8 processors<BR> R & G space division: proc/pool = 8</P>
<P> Info: using nr1, nr2, nr3 values from input</P>
<P> Info: using nr1s, nr2s, nr3s values from input<BR> file Li.pbe-tm-gipaw.UPF: wavefunction(s) 2S 2P 3S 3P renormalized</P>
<P> Parallelization info<BR> --------------------<BR> sticks: dense smooth PW G-vecs: dense smooth PW<BR> Min 287 287 82 10332 10332 1566<BR> Max 289 289 83 10333 10333 1569<BR> Sum 2305 2305 657 82663 82663 12533</P>
<P><BR> Check: negative/imaginary core charge= -0.000003 0.000000<BR> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<BR> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<BR> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<BR> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667</P>
<P> init_gipaw_1: projectors nearly linearly dependent:<BR> ntyp = 1, l/n1/n2 = 0 2 1 0.99888467<BR> init_gipaw_1: projectors nearly linearly dependent:<BR> ntyp = 1, l/n1/n2 = 1 2 1 0.99998898<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<BR> init_gipaw_1: projectors nearly linearly dependent:<BR> ntyp = 2, l/n1/n2 = 1 2 1 0.99854623<BR> init_gipaw_1: projectors nearly linearly dependent:<BR> ntyp = 2, l/n1/n2 = 2 2 1 0.99998260</P>
<P> GIPAW : 0.52s CPU 0.58s WALL</P>
<P> Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13<BR> k-point # 1 of 14 pool # 1<BR> ik 1 ibnd 67 linter: root not converged 0.602E-06<BR> ik 1 ibnd 67 linter: root not converged 0.707E-06<BR> ik 1 ibnd 67 linter: root not converged 0.520E-06<BR> ik 1 ibnd 67 linter: root not converged 0.102E-05<BR> ik 1 ibnd 67 linter: root not converged 0.215E-06<BR> ik 1 ibnd 67 linter: root not converged 0.416E-05<BR> ik 1 ibnd 67 linter: root not converged 0.224E-03<BR> ik 1 ibnd 67 linter: root not converged 0.384E-06<BR> ik 1 ibnd 67 linter: root not converged 0.228E-06<BR> ik 1 ibnd 67 linter: root not converged 0.259E-06<BR> ik 1 ibnd 67 linter: root not converged 0.324E-06<BR> ik 1 ibnd 67 linter: root not converged 0.119E-06<BR> ik 1 ibnd 67 linter: root not converged 0.115E-06<BR> ik 1 ibnd 67 linter: root not converged 0.190E-06<BR> ik 1 ibnd 67 linter: root not converged 0.475E-05<BR> ik 1 ibnd 67 linter: root not converged 0.566E-05<BR> ik 1 ibnd 67 linter: root not converged 0.149E-04<BR> ik 1 ibnd 67 linter: root not converged 0.229E-06<BR> ik 1 ibnd 67 linter: root not converged 0.378E-06<BR> ik 1 ibnd 67 linter: root not converged 0.506E-06<BR> ik 1 ibnd 67 linter: root not converged 0.138E-06<BR> k-point # 2 of 14 pool # 1<BR> ik 2 ibnd 68 linter: root not converged 0.358E-04<BR> ik 2 ibnd 68 linter: root not converged 0.547E-04<BR> ik 2 ibnd 68 linter: root not converged 0.664E-03<BR> ik 2 ibnd 68 linter: root not converged 0.406E-05<BR> ik 2 ibnd 68 linter: root not converged 0.171E-05<BR> ik 2 ibnd 68 linter: root not converged 0.181E-05<BR>.</P>
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