Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:46 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 ---------------------------- Ge scalar relativistic calculation atomic number is 32.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1207 r(mesh) = 100.41023 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) -805.6314 -402.8157 -10961.1726 2 0 2S 1( 2.00) -100.8250 -50.4125 -1371.7937 2 1 2P 1( 6.00) -88.1036 -44.0518 -1198.7110 3 0 3S 1( 2.00) -12.3838 -6.1919 -168.4908 3 1 3P 1( 6.00) -8.4979 -4.2490 -115.6205 3 2 3D 1(10.00) -2.1543 -1.0772 -29.3109 4 0 4S 1( 2.00) -0.8622 -0.4311 -11.7311 4 1 4P 1( 2.00) -0.2863 -0.1431 -3.8953 eps = 4.7E-15 iter = 37 Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV Ekin = 4273.695292 Ry, 2136.847646 Ha, 58146.581543 eV Encl = -10116.689310 Ry, -5058.344655 Ha, -137644.558111 eV Eh = 1804.321691 Ry, 902.160846 Ha, 24549.045072 eV Exc = -158.997463 Ry, -79.498732 Ha, -2163.270503 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0470 = 0.0030 r(max) = 0.0309 s(1S/2S) = -0.004993 s(1S/3S) = -0.001881 s(1S/4S) = -0.000531 s(2S/2S) = 1.000000 = 0.2100 = 0.0520 r(max) = 0.1754 s(2S/3S) = -0.001103 s(2S/4S) = -0.000304 s(2P/2P) = 1.000000 = 0.1837 = 0.0414 r(max) = 0.1418 s(2P/3P) = -0.000884 s(2P/4P) = -0.000179 s(3S/3S) = 1.000000 = 0.6242 = 0.4495 r(max) = 0.5402 s(3S/4S) = -0.000180 s(3P/3P) = 1.000000 = 0.6470 = 0.4929 r(max) = 0.5402 s(3P/4P) = -0.000113 s(3D/3D) = 1.000000 = 0.7365 = 0.6969 r(max) = 0.5012 s(4S/4S) = 1.000000 = 2.1162 = 5.1841 r(max) = 1.7494 s(4P/4P) = 1.000000 = 2.8993 = 10.0650 r(max) = 2.2184 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 2.1500 Computing core charge for nlcc: r > 1.41 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 8.24 Wfc 4S rcut= 1.506 Using Troullier-Martins method Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 8.71 Ry Wfc 4S rcut= 1.506 Using Troullier-Martins method Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 16.02 Ry Wfc 4P rcut= 1.506 Using Troullier-Martins method Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 13.55 Ry Wfc 4P rcut= 1.506 Using Troullier-Martins method Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 17.30 Ry The bmat matrix 2.31682 3.39458 0.00000 0.00000 2.76990 3.94882 0.00000 0.00000 0.00000 0.00000 0.10298 0.36480 0.00000 0.00000 0.25601 0.73807 The bmat + epsilon qq matrix 2.59376 3.05937 0.00000 0.00000 3.05892 3.58972 0.00000 0.00000 0.00000 0.00000 0.11828 0.28037 0.00000 0.00000 0.28019 0.60207 The qq matrix -0.32119 -0.33521 0.00000 0.00000 -0.33521 -0.35910 0.00000 0.00000 0.00000 0.00000 -0.05346 -0.08443 0.00000 0.00000 -0.08443 -0.13600 multipoles (all-electron charge) - (pseudo charge) ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5 1 0: 1 0 -0.3212 2 0: 1 0 -0.3355 2 0: 2 0 -0.3591 3 1: 1 0 0.0000 0.1534 3 1: 2 0 0.0000 0.1428 3 1: 3 1 -0.0535 0.0000 -0.0994 4 1: 1 0 0.0000 0.2415 4 1: 2 0 0.0000 0.2305 4 1: 3 1 -0.0846 0.0000 -0.1454 4 1: 4 1 -0.1360 0.0000 -0.2165 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 6.23 Ry Estimated PAW energy = -163.787333 Ryd The PAW screened D coefficients 2.59376 3.05919 0.00000 0.00000 3.05919 3.58973 0.00000 0.00000 0.00000 0.00000 0.11828 0.28024 0.00000 0.00000 0.28024 0.60207 The PAW descreened D coefficients (US) 1.53813 1.92216 0.00000 0.00000 1.92216 2.34316 0.00000 0.00000 0.00000 0.00000 0.02823 0.12872 0.00000 0.00000 0.12872 0.34049 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Ge scalar relativistic calculation atomic number is 32.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1207 r(mesh) = 100.41023 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) -805.6314 -402.8157 -10961.1726 2 0 2S 1( 2.00) -100.8250 -50.4125 -1371.7937 2 1 2P 1( 6.00) -88.1036 -44.0518 -1198.7110 3 0 3S 1( 2.00) -12.3838 -6.1919 -168.4908 3 1 3P 1( 6.00) -8.4979 -4.2490 -115.6205 3 2 3D 1(10.00) -2.1543 -1.0772 -29.3109 4 0 4S 1( 2.00) -0.8622 -0.4311 -11.7311 4 1 4P 1( 2.00) -0.2863 -0.1431 -3.8953 eps = 4.7E-15 iter = 37 Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV Ekin = 4273.695292 Ry, 2136.847646 Ha, 58146.581543 eV Encl = -10116.689310 Ry, -5058.344655 Ha, -137644.558111 eV Eh = 1804.321691 Ry, 902.160846 Ha, 24549.045072 eV Exc = -158.997463 Ry, -79.498732 Ha, -2163.270503 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0470 = 0.0030 r(max) = 0.0309 s(1S/2S) = -0.004993 s(1S/3S) = -0.001881 s(1S/4S) = -0.000531 s(2S/2S) = 1.000000 = 0.2100 = 0.0520 r(max) = 0.1754 s(2S/3S) = -0.001103 s(2S/4S) = -0.000304 s(2P/2P) = 1.000000 = 0.1837 = 0.0414 r(max) = 0.1418 s(2P/3P) = -0.000884 s(2P/4P) = -0.000179 s(3S/3S) = 1.000000 = 0.6242 = 0.4495 r(max) = 0.5402 s(3S/4S) = -0.000180 s(3P/3P) = 1.000000 = 0.6470 = 0.4929 r(max) = 0.5402 s(3P/4P) = -0.000113 s(3D/3D) = 1.000000 = 0.7365 = 0.6969 r(max) = 0.5012 s(4S/4S) = 1.000000 = 2.1162 = 5.1841 r(max) = 1.7494 s(4P/4P) = 1.000000 = 2.8993 = 10.0650 r(max) = 2.2184 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.28881 Computing logarithmic derivative in 2.28881 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- Ge scalar relativistic calculation atomic number is 32.00 valence charge is 4.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1207 r(mesh) = 100.41023 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 4S 1( 2.00) -0.86222 -0.86222 0.00000 2 1 4P 1( 2.00) -0.28630 -0.28630 0.00000 eps = 9.0E-17 iter = 4 Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV Etotps = -163.787345 Ry, -81.893672 Ha, -2228.440152 eV Ekin = 15.061015 Ry, 7.530507 Ha, 204.915525 eV Encl = -25.681669 Ry, -12.840835 Ha, -349.416877 eV Ehrt = 5.830777 Ry, 2.915389 Ha, 79.331756 eV Ecxc = -158.997467 Ry, -79.498734 Ha, -2163.270556 eV (Ecc = -13.355635 Ry, -6.677817 Ha, -181.712649 eV) ---------------------- End of pseudopotential test ----------------------