Program LD1 v.4.2.1 starts on 6Mar2013 at 16:35:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!! Message from routine ld1_readin: US requires at least two energies per channel 6P !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! --------------------------- All-electron run ---------------------------- W scalar relativistic calculation atomic number is 74.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1273 r(mesh) = 99.08072 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -5108.0324 -2554.0162 -69498.3155 2 0 2S 1( 2.00) -881.6250 -440.8125 -11995.1183 2 1 2P 1( 6.00) -770.9375 -385.4687 -10489.1378 3 0 3S 1( 2.00) -203.0444 -101.5222 -2762.5602 3 1 3P 1( 6.00) -170.2715 -85.1358 -2316.6622 4 0 4S 1( 2.00) -41.8880 -20.9440 -569.9154 4 1 4P 1( 6.00) -31.1402 -15.5701 -423.6836 3 2 3D 1(10.00) -132.6048 -66.3024 -1804.1800 5 0 5S 1( 2.00) -5.8117 -2.9059 -79.0726 5 1 5P 1( 6.00) -3.1753 -1.5876 -43.2016 4 2 4D 1(10.00) -17.5243 -8.7621 -238.4301 4 3 4F 1(14.00) -2.4407 -1.2203 -33.2069 5 2 5D 1( 4.00) -0.3293 -0.1646 -4.4800 6 0 6S 1( 2.00) -0.4199 -0.2099 -5.7127 6 1 6P 1( 0.00) -0.1001 -0.0500 -1.3613 eps = 5.8E-16 iter = 32 Etot = -32285.035584 Ry, -16142.517792 Ha, -439260.248116 eV Ekin = 35580.598565 Ry, 17790.299282 Ha, 484098.662767 eV Encl = -79832.738987 Ry, -39916.369494 Ha,-1086179.652611 eV Eh = 12612.479860 Ry, 6306.239930 Ha, 171601.515456 eV Exc = -645.375022 Ry, -322.687511 Ha, -8780.773728 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0183 = 0.0005 r(max) = 0.0115 s(1S/2S) = -0.032037 s(1S/3S) = -0.014025 s(1S/4S) = -0.006844 s(1S/5S) = -0.002866 s(1S/6S) = -0.000869 s(2S/2S) = 1.000000 = 0.0776 = 0.0071 r(max) = 0.0653 s(2S/3S) = -0.008951 s(2S/4S) = -0.004168 s(2S/5S) = -0.001729 s(2S/6S) = -0.000524 s(2P/2P) = 1.000000 = 0.0694 = 0.0059 r(max) = 0.0541 s(2P/3P) = -0.007076 s(2P/4P) = -0.003114 s(2P/5P) = -0.001159 s(2P/6P) = -0.000252 s(3S/3S) = 1.000000 = 0.2010 = 0.0462 r(max) = 0.1842 s(3S/4S) = -0.003012 s(3S/5S) = -0.001209 s(3S/6S) = -0.000365 s(3P/3P) = 1.000000 = 0.2013 = 0.0470 r(max) = 0.1842 s(3P/4P) = -0.002540 s(3P/5P) = -0.000917 s(3P/6P) = -0.000199 s(4S/4S) = 1.000000 = 0.4495 = 0.2281 r(max) = 0.4204 s(4S/5S) = -0.000837 s(4S/6S) = -0.000249 s(4P/4P) = 1.000000 = 0.4780 = 0.2599 r(max) = 0.4419 s(4P/5P) = -0.000642 s(4P/6P) = -0.000138 s(3D/3D) = 1.000000 = 0.1824 = 0.0390 r(max) = 0.1490 s(3D/4D) = -0.001840 s(3D/5D) = -0.000421 s(5S/5S) = 1.000000 = 1.0670 = 1.2795 r(max) = 0.9593 s(5S/6S) = -0.000135 s(5P/5P) = 1.000000 = 1.2493 = 1.7716 r(max) = 1.0870 s(5P/6P) = -0.000069 s(4D/4D) = 1.000000 = 0.5113 = 0.3030 r(max) = 0.4531 s(4D/5D) = -0.000320 s(4F/4F) = 1.000000 = 0.6078 = 0.4644 r(max) = 0.4310 s(5D/5D) = 1.000000 = 2.0741 = 5.2814 r(max) = 1.4858 s(6S/6S) = 1.000000 = 3.1762 = 11.5366 r(max) = 2.6736 s(6P/6P) = 1.000000 = 4.8422 = 27.6045 r(max) = 3.7469 ------------------------ End of All-electron run ------------------------ --------------------- Generating US pseudopotential --------------------- Generating local pot.: lloc=1, matching radius rcloc = 2.4000 Computing core charge for nlcc: r > 1.58 : true rho core r < 1.58 : rho core = a sin(br)/r a= 6.15 b= 1.68 Integrated core pseudo-charge : 7.68 Wfc 5D rcut= 2.006 Estimated cut-off energy= 57.85 Ry This function has 0 nodes for 0 < r < 2.006 Wfc-us 5D rcutus= 2.389 Estimated cut-off energy= 20.27 Ry Wfc 5D rcut= 2.006 Estimated cut-off energy= 59.24 Ry This function has 0 nodes for 0 < r < 2.006 Wfc-us 5D rcutus= 2.389 Estimated cut-off energy= 22.81 Ry Wfc 6S rcut= 2.217 Estimated cut-off energy= 24.39 Ry This function has 0 nodes for 0 < r < 2.217 Wfc-us 6S rcutus= 2.575 Estimated cut-off energy= 6.61 Ry Wfc 6S rcut= 2.217 Estimated cut-off energy= 24.72 Ry This function has 0 nodes for 0 < r < 2.217 Wfc-us 6S rcutus= 2.575 Estimated cut-off energy= 7.05 Ry Wfc 6S rcut= 2.217 Estimated cut-off energy= 24.51 Ry This function has 0 nodes for 0 < r < 2.217 Wfc-us 6S rcutus= 2.575 Estimated cut-off energy= 6.77 Ry The bmat matrix -2.48041 -1.60912 0.00000 0.00000 0.00000 -1.56292 -1.02137 0.00000 0.00000 0.00000 0.00000 0.00000 -0.26878 -0.28262 -0.29734 0.00000 0.00000 -0.30573 -0.32016 -0.33773 0.00000 0.00000 -0.30572 -0.32096 -0.33802 The bmat + epsilon qq matrix -2.52975 -1.59837 0.00000 0.00000 0.00000 -1.59832 -1.01367 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24351 -0.27539 -0.27636 0.00000 0.00000 -0.27536 -0.31149 -0.31255 0.00000 0.00000 -0.27635 -0.31257 -0.31366 The qq matrix 0.14983 0.10751 0.00000 0.00000 0.00000 0.10751 0.07705 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06020 -0.07232 -0.06993 0.00000 0.00000 -0.07232 -0.08668 -0.08394 0.00000 0.00000 -0.06993 -0.08394 -0.08121 The ddd matrix -2.25580 -1.39203 0.00000 0.00000 0.00000 -1.39203 -0.85834 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24984 -0.29821 -0.28947 0.00000 0.00000 -0.29821 -0.35424 -0.34490 0.00000 0.00000 -0.28947 -0.34490 -0.33516 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- W scalar relativistic calculation atomic number is 74.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1273 r(mesh) = 99.08072 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -5108.0324 -2554.0162 -69498.3155 2 0 2S 1( 2.00) -881.6250 -440.8125 -11995.1183 2 1 2P 1( 6.00) -770.9375 -385.4687 -10489.1378 3 0 3S 1( 2.00) -203.0444 -101.5222 -2762.5602 3 1 3P 1( 6.00) -170.2715 -85.1358 -2316.6622 4 0 4S 1( 2.00) -41.8880 -20.9440 -569.9154 4 1 4P 1( 6.00) -31.1402 -15.5701 -423.6836 3 2 3D 1(10.00) -132.6048 -66.3024 -1804.1800 5 0 5S 1( 2.00) -5.8117 -2.9059 -79.0726 5 1 5P 1( 6.00) -3.1753 -1.5876 -43.2016 4 2 4D 1(10.00) -17.5243 -8.7621 -238.4301 4 3 4F 1(14.00) -2.4407 -1.2203 -33.2069 5 2 5D 1( 4.00) -0.3293 -0.1646 -4.4800 6 0 6S 1( 2.00) -0.4199 -0.2099 -5.7127 6 1 6P 1( 0.00) -0.1001 -0.0500 -1.3613 eps = 5.8E-16 iter = 32 Etot = -32285.035584 Ry, -16142.517792 Ha, -439260.248116 eV Ekin = 35580.598565 Ry, 17790.299282 Ha, 484098.662767 eV Encl = -79832.738987 Ry, -39916.369494 Ha,-1086179.652611 eV Eh = 12612.479860 Ry, 6306.239930 Ha, 171601.515456 eV Exc = -645.375022 Ry, -322.687511 Ha, -8780.773728 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0183 = 0.0005 r(max) = 0.0115 s(1S/2S) = -0.032037 s(1S/3S) = -0.014025 s(1S/4S) = -0.006844 s(1S/5S) = -0.002866 s(1S/6S) = -0.000869 s(2S/2S) = 1.000000 = 0.0776 = 0.0071 r(max) = 0.0653 s(2S/3S) = -0.008951 s(2S/4S) = -0.004168 s(2S/5S) = -0.001729 s(2S/6S) = -0.000524 s(2P/2P) = 1.000000 = 0.0694 = 0.0059 r(max) = 0.0541 s(2P/3P) = -0.007076 s(2P/4P) = -0.003114 s(2P/5P) = -0.001159 s(2P/6P) = -0.000252 s(3S/3S) = 1.000000 = 0.2010 = 0.0462 r(max) = 0.1842 s(3S/4S) = -0.003012 s(3S/5S) = -0.001209 s(3S/6S) = -0.000365 s(3P/3P) = 1.000000 = 0.2013 = 0.0470 r(max) = 0.1842 s(3P/4P) = -0.002540 s(3P/5P) = -0.000917 s(3P/6P) = -0.000199 s(4S/4S) = 1.000000 = 0.4495 = 0.2281 r(max) = 0.4204 s(4S/5S) = -0.000837 s(4S/6S) = -0.000249 s(4P/4P) = 1.000000 = 0.4780 = 0.2599 r(max) = 0.4419 s(4P/5P) = -0.000642 s(4P/6P) = -0.000138 s(3D/3D) = 1.000000 = 0.1824 = 0.0390 r(max) = 0.1490 s(3D/4D) = -0.001840 s(3D/5D) = -0.000421 s(5S/5S) = 1.000000 = 1.0670 = 1.2795 r(max) = 0.9593 s(5S/6S) = -0.000135 s(5P/5P) = 1.000000 = 1.2493 = 1.7716 r(max) = 1.0870 s(5P/6P) = -0.000069 s(4D/4D) = 1.000000 = 0.5113 = 0.3030 r(max) = 0.4531 s(4D/5D) = -0.000320 s(4F/4F) = 1.000000 = 0.6078 = 0.4644 r(max) = 0.4310 s(5D/5D) = 1.000000 = 2.0741 = 5.2814 r(max) = 1.4858 s(6S/6S) = 1.000000 = 3.1762 = 11.5366 r(max) = 2.6736 s(6P/6P) = 1.000000 = 4.8422 = 27.6045 r(max) = 3.7469 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.99313 Computing logarithmic derivative in 1.99313 Computing the partial wave expansion no projector for channel: 1 ---------------------- Testing the pseudopotential ---------------------- W scalar relativistic calculation atomic number is 74.00 valence charge is 6.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1273 r(mesh) = 99.08072 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.32927 -0.32928 0.00000 1 0 6S 1( 2.00) -0.41988 -0.41988 0.00000 2 1 6P 1( 0.00) -0.10005 -0.10005 0.00000 eps = 1.1E-15 iter = 3 Etot = -32285.035584 Ry, -16142.517792 Ha, -439260.248116 eV Etotps = -23.826789 Ry, -11.913395 Ha, -324.179952 eV Ekin = 9.076608 Ry, 4.538304 Ha, 123.493538 eV Encl = -23.057242 Ry, -11.528621 Ha, -313.709737 eV Ehrt = 13.431193 Ry, 6.715597 Ha, 182.740675 eV Ecxc = -13.754471 Ry, -6.877236 Ha, -187.139100 eV (Ecc = -8.801009 Ry, -4.400504 Ha, -119.743817 eV) Epseu= -9.522877 Ry, -4.761438 Ha, -129.565328 eV ---------------------- End of pseudopotential test ----------------------