Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:59 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 ---------------------------- Pd scalar relativistic calculation atomic number is 46.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1235 r(mesh) = 99.12271 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) -1776.1961 -888.0981 -24166.3773 2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674 2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069 3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610 3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663 4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312 4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986 3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047 5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218 4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476 5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132 eps = 2.4E-15 iter = 29 Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0319 = 0.0014 r(max) = 0.0207 s(1S/2S) = -0.011012 s(1S/3S) = -0.004533 s(1S/4S) = -0.001930 s(1S/5S) = -0.000460 s(2S/2S) = 1.000000 = 0.1383 = 0.0226 r(max) = 0.1175 s(2S/3S) = -0.002760 s(2S/4S) = -0.001135 s(2S/5S) = -0.000269 s(2P/2P) = 1.000000 = 0.1206 = 0.0178 r(max) = 0.0938 s(2P/3P) = -0.002255 s(2P/4P) = -0.000848 s(2P/5P) = -0.000104 s(3S/3S) = 1.000000 = 0.3793 = 0.1646 r(max) = 0.3401 s(3S/4S) = -0.000745 s(3S/5S) = -0.000173 s(3P/3P) = 1.000000 = 0.3787 = 0.1666 r(max) = 0.3358 s(3P/4P) = -0.000612 s(3P/5P) = -0.000074 s(4S/4S) = 1.000000 = 0.9469 = 1.0171 r(max) = 0.8469 s(4S/5S) = -0.000102 s(4P/4P) = 1.000000 = 1.0444 = 1.2533 r(max) = 0.9129 s(4P/5P) = -0.000043 s(3D/3D) = 1.000000 = 0.3576 = 0.1526 r(max) = 0.2819 s(3D/4D) = -0.000337 s(5S/5S) = 1.000000 = 3.4552 = 14.0373 r(max) = 2.6748 s(4D/4D) = 1.000000 = 1.5904 = 3.2563 r(max) = 1.1012 s(5P/5P) = 1.000000 = 6.4148 = 52.0942 r(max) = 4.5216 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=1, matching radius rcloc = 2.4500 Computing core charge for nlcc: r > 1.82 : true rho core r < 1.82 : rho core = a sin(br)/r a= 1.48 b= 1.52 Integrated core pseudo-charge : 2.14 Wfc 4D rcut= 2.006 Using Troullier-Martins method Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 19.61 Ry Wfc 4D rcut= 2.006 Using Troullier-Martins method Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 33.69 Ry Wfc 5S rcut= 2.006 Using Troullier-Martins method Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.19 Ry Wfc 5S rcut= 2.006 Using Troullier-Martins method Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.73 Ry Wfc 5P rcut= 2.006 Using Troullier-Martins method Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 10.53 Ry Wfc 5P rcut= 2.006 Using Troullier-Martins method Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 11.82 Ry The bmat matrix -1.60155 -1.65196 0.00000 0.00000 0.00000 0.00000 -1.52590 -2.28361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07690 -0.08697 0.00000 0.00000 0.00000 0.00000 -0.11477 -0.12989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 0.00386 0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00585 The bmat + epsilon qq matrix -1.74108 -1.75165 0.00000 0.00000 0.00000 0.00000 -1.46000 -2.29645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06549 -0.09755 0.00000 0.00000 0.00000 0.00000 -0.09755 -0.14587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05319 The qq matrix 0.46902 -0.22152 0.00000 0.00000 0.00000 0.00000 -0.22152 -0.02852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04675 -0.07056 0.00000 0.00000 0.00000 0.00000 -0.07056 -0.10649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 -0.04735 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 0.4690 0.0000 0.5666 0.0000 0.9358 2 2: 1 2 0.1685 0.0000 0.1107 0.0000 0.0369 2 2: 2 2 -0.0285 0.0000 -0.1241 0.0000 -0.3014 3 0: 1 2 0.0000 0.0000 0.1149 3 0: 2 2 0.0000 0.0000 0.2196 3 0: 3 0 -0.0467 4 0: 1 2 0.0000 0.0000 0.1588 4 0: 2 2 0.0000 0.0000 0.3181 4 0: 3 0 -0.0706 4 0: 4 0 -0.1065 5 1: 1 2 0.0000 -0.0721 0.0000 -0.0964 5 1: 2 2 0.0000 -0.0741 0.0000 -0.1173 5 1: 3 0 0.0000 0.0239 5 1: 4 0 0.0000 0.0355 5 1: 5 1 -0.0005 0.0000 -0.0142 6 1: 1 2 0.0000 -0.2411 0.0000 -0.3087 6 1: 2 2 0.0000 -0.2808 0.0000 -0.4454 6 1: 3 0 0.0000 0.1008 6 1: 4 0 0.0000 0.1494 6 1: 5 1 -0.0074 0.0000 -0.0588 6 1: 6 1 -0.0473 0.0000 -0.2397 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 18.73 Ry Estimated PAW energy = -330.870469 Ryd The PAW screened D coefficients -1.74108 -1.57604 0.00000 0.00000 0.00000 0.00000 -1.57604 -2.29645 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06549 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 -0.14587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 -0.00349 0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05320 The PAW descreened D coefficients (US) -2.03959 -1.75104 0.00000 0.00000 0.00000 0.00000 -1.75104 -2.31429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08325 -0.11879 0.00000 0.00000 0.00000 0.00000 -0.11879 -0.17008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01130 -0.04430 0.00000 0.00000 0.00000 0.00000 -0.04430 -0.19094 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Pd scalar relativistic calculation atomic number is 46.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1235 r(mesh) = 99.12271 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) -1776.1961 -888.0981 -24166.3773 2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674 2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069 3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610 3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663 4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312 4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986 3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047 5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218 4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476 5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132 eps = 2.4E-15 iter = 29 Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0319 = 0.0014 r(max) = 0.0207 s(1S/2S) = -0.011012 s(1S/3S) = -0.004533 s(1S/4S) = -0.001930 s(1S/5S) = -0.000460 s(2S/2S) = 1.000000 = 0.1383 = 0.0226 r(max) = 0.1175 s(2S/3S) = -0.002760 s(2S/4S) = -0.001135 s(2S/5S) = -0.000269 s(2P/2P) = 1.000000 = 0.1206 = 0.0178 r(max) = 0.0938 s(2P/3P) = -0.002255 s(2P/4P) = -0.000848 s(2P/5P) = -0.000104 s(3S/3S) = 1.000000 = 0.3793 = 0.1646 r(max) = 0.3401 s(3S/4S) = -0.000745 s(3S/5S) = -0.000173 s(3P/3P) = 1.000000 = 0.3787 = 0.1666 r(max) = 0.3358 s(3P/4P) = -0.000612 s(3P/5P) = -0.000074 s(4S/4S) = 1.000000 = 0.9469 = 1.0171 r(max) = 0.8469 s(4S/5S) = -0.000102 s(4P/4P) = 1.000000 = 1.0444 = 1.2533 r(max) = 0.9129 s(4P/5P) = -0.000043 s(3D/3D) = 1.000000 = 0.3576 = 0.1526 r(max) = 0.2819 s(3D/4D) = -0.000337 s(5S/5S) = 1.000000 = 3.4552 = 14.0373 r(max) = 2.6748 s(4D/4D) = 1.000000 = 1.5904 = 3.2563 r(max) = 1.1012 s(5P/5P) = 1.000000 = 6.4148 = 52.0942 r(max) = 4.5216 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.65814 Computing logarithmic derivative in 2.65814 Computing the partial wave expansion ---------------------- Testing the pseudopotential ---------------------- Pd scalar relativistic calculation atomic number is 46.00 valence charge is 10.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1235 r(mesh) = 99.12271 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 4D 1(10.00) -0.29749 -0.29749 0.00000 1 0 5S 1( 0.00) -0.24415 -0.24415 0.00000 2 1 5P 1( 0.00) -0.02302 -0.02302 0.00000 eps = 7.1E-17 iter = 4 Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV Etotps = -330.870472 Ry, -165.435236 Ha, -4501.721705 eV Ekin = 128.414865 Ry, 64.207432 Ha, 1747.173088 eV Encl = -229.804065 Ry, -114.902033 Ha, -3126.643315 eV Ehrt = 58.351773 Ry, 29.175887 Ha, 793.916249 eV Ecxc = -287.833044 Ry, -143.916522 Ha, -3916.167727 eV (Ecc = -1.587027 Ry, -0.793514 Ha, -21.592603 eV) ---------------------- End of pseudopotential test ----------------------