Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:35 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 ---------------------------- Fe scalar relativistic calculation atomic number is 26.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 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) -514.4114 -257.2057 -6998.9237 2 0 2S 1( 2.00) -60.2488 -30.1244 -819.7263 2 1 2P 1( 6.00) -51.3354 -25.6677 -698.4538 3 0 3S 1( 2.00) -6.9102 -3.4551 -94.0175 3 1 3P 1( 6.00) -4.4131 -2.2065 -60.0427 4 0 4S 1( 2.00) -0.3889 -0.1945 -5.2918 3 2 3D 1( 6.00) -0.5516 -0.2758 -7.5047 4 1 4P 1( 0.00) -0.0974 -0.0487 -1.3253 eps = 9.3E-15 iter = 30 Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV Ekin = 2575.338904 Ry, 1287.669452 Ha, 35039.267749 eV Encl = -6085.383177 Ry, -3042.691589 Ha, -82795.848789 eV Eh = 1076.231728 Ry, 538.115864 Ha, 14642.877337 eV Exc = -111.089607 Ry, -55.544804 Ha, -1511.450975 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0585 = 0.0046 r(max) = 0.0385 s(1S/2S) = -0.003170 s(1S/3S) = -0.001166 s(1S/4S) = -0.000293 s(2S/2S) = 1.000000 = 0.2669 = 0.0841 r(max) = 0.2213 s(2S/3S) = -0.000665 s(2S/4S) = -0.000164 s(2P/2P) = 1.000000 = 0.2355 = 0.0682 r(max) = 0.1790 s(2P/3P) = -0.000526 s(2P/4P) = -0.000086 s(3S/3S) = 1.000000 = 0.8106 = 0.7587 r(max) = 0.6990 s(3S/4S) = -0.000094 s(3P/3P) = 1.000000 = 0.8577 = 0.8683 r(max) = 0.7167 s(3P/4P) = -0.000052 s(4S/4S) = 1.000000 = 2.9886 = 10.4166 r(max) = 2.4095 s(3D/3D) = 1.000000 = 1.1409 = 1.7649 r(max) = 0.7078 s(4P/4P) = 1.000000 = 4.4716 = 24.1572 r(max) = 3.3348 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local potential from pseudized AE potential: Matching radius rcloc = 2.2000 Enforcing V''(0)=0 (lloc=-2) Local pseudo, rcloc= 2.208 Estimated cut-off energy= 6.57 Ry Computing core charge for nlcc: r > 1.21 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 9.36 Wfc 3D rcut= 1.517 Using Troullier-Martins method Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 24.27 Ry Wfc 3D rcut= 1.517 Using Troullier-Martins method Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 28.10 Ry Wfc 4S rcut= 1.517 Using Troullier-Martins method Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 8.87 Ry Wfc 4S rcut= 1.517 Using Troullier-Martins method Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 9.87 Ry Wfc 4P rcut= 1.517 Using Troullier-Martins method Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.16 Ry Wfc 4P rcut= 1.517 Using Troullier-Martins method Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.90 Ry The bmat matrix -0.85366 -0.50354 0.00000 0.00000 0.00000 0.00000 -0.44666 -0.26534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.31719 0.69231 0.00000 0.00000 0.00000 0.00000 0.62970 1.38245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06776 0.25807 0.00000 0.00000 0.00000 0.00000 0.24968 0.95587 The bmat + epsilon qq matrix -1.21832 -0.65359 0.00000 0.00000 0.00000 0.00000 -0.65357 -0.35056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33394 0.66500 0.00000 0.00000 0.00000 0.00000 0.66510 1.32504 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06800 0.25091 0.00000 0.00000 0.00000 0.00000 0.25107 0.92158 The qq matrix 0.66111 0.37512 0.00000 0.00000 0.00000 0.00000 0.37512 0.21305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04306 -0.09104 0.00000 0.00000 0.00000 0.00000 -0.09104 -0.19138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00252 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 -0.06858 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 0.6611 0.0000 0.4853 0.0000 0.5568 2 2: 1 2 0.3751 0.0000 0.2689 0.0000 0.3010 2 2: 2 2 0.2130 0.0000 0.1493 0.0000 0.1631 3 0: 1 2 0.0000 0.0000 0.0710 3 0: 2 2 0.0000 0.0000 0.0403 3 0: 3 0 -0.0431 4 0: 1 2 0.0000 0.0000 0.1255 4 0: 2 2 0.0000 0.0000 0.0716 4 0: 3 0 -0.0910 4 0: 4 0 -0.1914 5 1: 1 2 0.0000 -0.0742 0.0000 -0.0598 5 1: 2 2 0.0000 -0.0418 0.0000 -0.0322 5 1: 3 0 0.0000 0.0297 5 1: 4 0 0.0000 0.0605 5 1: 5 1 -0.0025 0.0000 -0.0233 6 1: 1 2 0.0000 -0.2472 0.0000 -0.1898 6 1: 2 2 0.0000 -0.1397 0.0000 -0.1024 6 1: 3 0 0.0000 0.1143 6 1: 4 0 0.0000 0.2321 6 1: 5 1 -0.0141 0.0000 -0.0878 6 1: 6 1 -0.0686 0.0000 -0.3290 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 18.43 Ry Estimated PAW energy = -141.047583 Ryd The PAW screened D coefficients -1.21832 -0.65357 0.00000 0.00000 0.00000 0.00000 -0.65357 -0.35055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.33394 0.66507 0.00000 0.00000 0.00000 0.00000 0.66507 1.32503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06800 0.25105 0.00000 0.00000 0.00000 0.00000 0.25105 0.92158 The PAW descreened D coefficients (US) -1.29708 -0.70564 0.00000 0.00000 0.00000 0.00000 -0.70564 -0.38426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13560 0.26777 0.00000 0.00000 0.00000 0.00000 0.26777 0.52881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01984 0.07017 0.00000 0.00000 0.00000 0.00000 0.07017 0.24264 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Fe scalar relativistic calculation atomic number is 26.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 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) -514.4114 -257.2057 -6998.9237 2 0 2S 1( 2.00) -60.2488 -30.1244 -819.7263 2 1 2P 1( 6.00) -51.3354 -25.6677 -698.4538 3 0 3S 1( 2.00) -6.9102 -3.4551 -94.0175 3 1 3P 1( 6.00) -4.4131 -2.2065 -60.0427 4 0 4S 1( 2.00) -0.3889 -0.1945 -5.2918 3 2 3D 1( 6.00) -0.5516 -0.2758 -7.5047 4 1 4P 1( 0.00) -0.0974 -0.0487 -1.3253 eps = 9.3E-15 iter = 30 Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV Ekin = 2575.338904 Ry, 1287.669452 Ha, 35039.267749 eV Encl = -6085.383177 Ry, -3042.691589 Ha, -82795.848789 eV Eh = 1076.231728 Ry, 538.115864 Ha, 14642.877337 eV Exc = -111.089607 Ry, -55.544804 Ha, -1511.450975 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0585 = 0.0046 r(max) = 0.0385 s(1S/2S) = -0.003170 s(1S/3S) = -0.001166 s(1S/4S) = -0.000293 s(2S/2S) = 1.000000 = 0.2669 = 0.0841 r(max) = 0.2213 s(2S/3S) = -0.000665 s(2S/4S) = -0.000164 s(2P/2P) = 1.000000 = 0.2355 = 0.0682 r(max) = 0.1790 s(2P/3P) = -0.000526 s(2P/4P) = -0.000086 s(3S/3S) = 1.000000 = 0.8106 = 0.7587 r(max) = 0.6990 s(3S/4S) = -0.000094 s(3P/3P) = 1.000000 = 0.8577 = 0.8683 r(max) = 0.7167 s(3P/4P) = -0.000052 s(4S/4S) = 1.000000 = 2.9886 = 10.4166 r(max) = 2.4095 s(3D/3D) = 1.000000 = 1.1409 = 1.7649 r(max) = 0.7078 s(4P/4P) = 1.000000 = 4.4716 = 24.1572 r(max) = 3.3348 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.30637 Computing logarithmic derivative in 2.30637 Computing the partial wave expansion ---------------------- Testing the pseudopotential ---------------------- Fe scalar relativistic calculation atomic number is 26.00 valence charge is 8.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 3D 1( 6.00) -0.55159 -0.55159 -0.00000 1 0 4S 1( 2.00) -0.38894 -0.38894 0.00000 2 1 4P 1( 0.00) -0.09741 -0.09741 -0.00000 eps = 1.1E-15 iter = 4 Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV Etotps = -141.047545 Ry, -70.523773 Ha, -1919.049449 eV Ekin = 89.326335 Ry, 44.663168 Ha, 1215.346601 eV Encl = -159.597291 Ry, -79.798645 Ha, -2171.431568 eV Ehrt = 40.313006 Ry, 20.156503 Ha, 548.486347 eV Ecxc = -111.089597 Ry, -55.544798 Ha, -1511.450829 eV (Ecc = -17.240969 Ry, -8.620485 Ha, -234.575316 eV) ---------------------- End of pseudopotential test ----------------------