Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:32 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 --------------------------- All-electron run ---------------------------- Cu scalar relativistic calculation atomic number is 29.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1199 r(mesh) = 100.25372 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) -650.5490 -325.2745 -8851.1686 2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742 2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767 3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035 3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435 4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095 3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382 4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969 eps = 1.2E-15 iter = 24 Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0521 = 0.0037 r(max) = 0.0341 s(1S/2S) = -0.004028 s(1S/3S) = -0.001489 s(1S/4S) = -0.000324 s(2S/2S) = 1.000000 = 0.2352 = 0.0653 r(max) = 0.1960 s(2S/3S) = -0.000863 s(2S/4S) = -0.000184 s(2P/2P) = 1.000000 = 0.2064 = 0.0523 r(max) = 0.1585 s(2P/3P) = -0.000685 s(2P/4P) = -0.000077 s(3S/3S) = 1.000000 = 0.7119 = 0.5863 r(max) = 0.6112 s(3S/4S) = -0.000107 s(3P/3P) = 1.000000 = 0.7494 = 0.6650 r(max) = 0.6189 s(3P/4P) = -0.000047 s(4S/4S) = 1.000000 = 2.9361 = 10.2154 r(max) = 2.2710 s(3D/3D) = 1.000000 = 1.0474 = 1.5758 r(max) = 0.6036 s(4P/4P) = 1.000000 = 5.1793 = 33.4230 r(max) = 3.6517 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=1, matching radius rcloc = 2.2000 Computing core charge for nlcc: r > 1.60 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 3.22 Wfc 3D rcut= 1.979 Using Troullier-Martins method Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 27.19 Ry Wfc 3D rcut= 1.979 Using Troullier-Martins method Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 47.22 Ry Wfc 4S rcut= 1.979 Using Troullier-Martins method Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.02 Ry Wfc 4S rcut= 1.979 Using Troullier-Martins method Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.82 Ry Wfc 4P rcut= 1.979 Using Troullier-Martins method Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 13.47 Ry Wfc 4P rcut= 1.979 Using Troullier-Martins method Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 14.19 Ry The bmat matrix -1.14188 -1.25381 0.00000 0.00000 0.00000 0.00000 -1.09371 -1.86178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00838 0.01845 0.00000 0.00000 0.00000 0.00000 -0.01341 0.01665 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00239 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.01004 -0.01441 The bmat + epsilon qq matrix -1.39782 -1.29008 0.00000 0.00000 0.00000 0.00000 -1.00418 -1.84865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00911 0.00662 0.00000 0.00000 0.00000 0.00000 0.00663 0.00309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00927 0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319 The qq matrix 0.69115 -0.24177 0.00000 0.00000 0.00000 0.00000 -0.24177 0.08754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05164 -0.05914 0.00000 0.00000 0.00000 0.00000 -0.05914 -0.06778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 -0.01459 0.00000 0.00000 0.00000 0.00000 -0.01459 -0.03755 multipoles (all-electron charge) - (pseudo charge) ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5 1 2: 1 2 0.6911 0.0000 0.4178 0.0000 0.4104 2 2: 1 2 0.3076 0.0000 0.1114 0.0000 0.0299 2 2: 2 2 0.0875 0.0000 -0.0283 0.0000 -0.0908 3 0: 1 2 0.0000 0.0000 0.0365 3 0: 2 2 0.0000 0.0000 0.1230 3 0: 3 0 -0.0516 4 0: 1 2 0.0000 0.0000 0.0367 4 0: 2 2 0.0000 0.0000 0.1354 4 0: 3 0 -0.0592 4 0: 4 0 -0.0678 5 1: 1 2 0.0000 -0.0455 0.0000 -0.0307 5 1: 2 2 0.0000 -0.0568 0.0000 -0.0613 5 1: 3 0 0.0000 0.0273 5 1: 4 0 0.0000 0.0305 5 1: 5 1 -0.0057 0.0000 -0.0176 6 1: 1 2 0.0000 -0.1008 0.0000 -0.0642 6 1: 2 2 0.0000 -0.1352 0.0000 -0.1463 6 1: 3 0 0.0000 0.0665 6 1: 4 0 0.0000 0.0743 6 1: 5 1 -0.0146 0.0000 -0.0422 6 1: 6 1 -0.0376 0.0000 -0.1010 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 24.72 Ry Estimated PAW energy = -212.944286 Ryd The PAW screened D coefficients -1.39781 -1.20760 0.00000 0.00000 0.00000 0.00000 -1.20760 -1.84865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00911 0.00664 0.00000 0.00000 0.00000 0.00000 0.00664 0.00309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00929 0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319 The PAW descreened D coefficients (US) -4.45332 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 -2.89232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15585 -0.16958 0.00000 0.00000 0.00000 0.00000 -0.16958 -0.18502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05747 -0.13793 0.00000 0.00000 0.00000 0.00000 -0.13793 -0.33225 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Cu scalar relativistic calculation atomic number is 29.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1199 r(mesh) = 100.25372 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) -650.5490 -325.2745 -8851.1686 2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742 2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767 3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035 3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435 4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095 3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382 4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969 eps = 1.2E-15 iter = 24 Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0521 = 0.0037 r(max) = 0.0341 s(1S/2S) = -0.004028 s(1S/3S) = -0.001489 s(1S/4S) = -0.000324 s(2S/2S) = 1.000000 = 0.2352 = 0.0653 r(max) = 0.1960 s(2S/3S) = -0.000863 s(2S/4S) = -0.000184 s(2P/2P) = 1.000000 = 0.2064 = 0.0523 r(max) = 0.1585 s(2P/3P) = -0.000685 s(2P/4P) = -0.000077 s(3S/3S) = 1.000000 = 0.7119 = 0.5863 r(max) = 0.6112 s(3S/4S) = -0.000107 s(3P/3P) = 1.000000 = 0.7494 = 0.6650 r(max) = 0.6189 s(3P/4P) = -0.000047 s(4S/4S) = 1.000000 = 2.9361 = 10.2154 r(max) = 2.2710 s(3D/3D) = 1.000000 = 1.0474 = 1.5758 r(max) = 0.6036 s(4P/4P) = 1.000000 = 5.1793 = 33.4230 r(max) = 3.6517 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.65508 Computing logarithmic derivative in 2.65508 Computing the partial wave expansion ---------------------- Testing the pseudopotential ---------------------- Cu scalar relativistic calculation atomic number is 29.00 valence charge is 11.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 3D 1(10.00) -0.37030 -0.37032 0.00002 1 0 4S 1( 1.00) -0.33880 -0.33881 0.00001 2 1 4P 1( 0.00) -0.05122 -0.05125 0.00002 eps = 1.2E-15 iter = 6 Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV Etotps = -212.944289 Ry, -106.472144 Ha, -2897.254391 eV Ekin = 187.494610 Ry, 93.747305 Ha, 2550.993906 eV Encl = -365.861096 Ry, -182.930548 Ha, -4977.793367 eV Ehrt = 100.492756 Ry, 50.246378 Ha, 1367.273483 eV Ecxc = -135.070559 Ry, -67.535279 Ha, -1837.728412 eV (Ecc = -3.851815 Ry, -1.925907 Ha, -52.406606 eV) ---------------------- End of pseudopotential test ----------------------