Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:52 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 ---------------------------- Na-2s2p scalar relativistic calculation atomic number is 11.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1121 r(mesh) = 99.69392 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) -75.9763 -37.9882 -1033.7103 2 0 2S 1( 2.00) -4.1713 -2.0856 -56.7528 2 1 2P 1( 6.00) -2.1074 -1.0537 -28.6726 3 0 3S 1( 1.00) -0.2017 -0.1008 -2.7440 3 1 3P 1( 0.00) -0.0546 -0.0273 -0.7432 eps = 3.2E-15 iter = 24 Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV Ekin = 324.931375 Ry, 162.465688 Ha, 4420.916192 eV Encl = -780.990201 Ry, -390.495100 Ha, -10625.912072 eV Eh = 159.892685 Ry, 79.946343 Ha, 2175.450615 eV Exc = -28.608392 Ry, -14.304196 Ha, -389.236970 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1430 = 0.0276 r(max) = 0.0932 s(1S/2S) = -0.000442 s(1S/3S) = -0.000078 s(2S/2S) = 1.000000 = 0.7854 = 0.7475 r(max) = 0.6078 s(2S/3S) = -0.000036 s(2P/2P) = 1.000000 = 0.8063 = 0.8497 r(max) = 0.5431 s(2P/3P) = -0.000017 s(3S/3S) = 1.000000 = 4.1247 = 20.1058 r(max) = 3.3271 s(3P/3P) = 1.000000 = 6.3870 = 48.9163 r(max) = 4.9018 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.6500 Computing core charge for PAW: r > 0.22 : true rho core r < 0.22 : rho core = a sin(br)/r a= 35.76 b= 11.63 Integrated core pseudo-charge : 1.04 Wfc 2S rcut= 2.018 Using Troullier-Martins method Wfc-us 2S rcutus= 2.287 Estimated cut-off energy= 11.10 Ry Wfc 3S rcut= 2.018 Using Troullier-Martins method Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 7.82 Ry Wfc 3S rcut= 2.018 Using Troullier-Martins method Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 8.18 Ry Wfc 2P rcut= 2.018 Using Troullier-Martins method Wfc-us 2P rcutus= 2.287 Estimated cut-off energy= 16.55 Ry Wfc 3P rcut= 2.018 Using Troullier-Martins method Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 12.99 Ry Wfc 3P rcut= 2.018 Using Troullier-Martins method Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 13.37 Ry The bmat matrix -0.24457 -0.32572 -0.64472 0.00000 0.00000 0.00000 0.19434 0.12595 0.24369 0.00000 0.00000 0.00000 0.36606 0.24177 0.46843 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35506 -0.07639 -0.32063 0.00000 0.00000 0.00000 0.08038 0.01465 0.05908 0.00000 0.00000 0.00000 0.35183 0.06471 0.26209 The bmat + epsilon qq matrix -3.48892 -0.31327 -0.65518 0.00000 0.00000 0.00000 0.45196 0.12644 0.24306 0.00000 0.00000 0.00000 0.80245 0.24305 0.46689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2.10009 -0.07283 -0.38872 0.00000 0.00000 0.00000 0.21773 0.01439 0.06384 0.00000 0.00000 0.00000 0.83010 0.06384 0.27800 The qq matrix 0.77779 -0.06176 -0.10462 0.00000 0.00000 0.00000 -0.06176 -0.00242 -0.00636 0.00000 0.00000 0.00000 -0.10462 -0.00636 -0.01542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82805 -0.06518 -0.22694 0.00000 0.00000 0.00000 -0.06518 0.00466 0.01586 0.00000 0.00000 0.00000 -0.22694 0.01586 0.05302 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 0.7778 2 0: 1 0 0.1310 2 0: 2 0 -0.0024 3 0: 1 0 0.2366 3 0: 2 0 -0.0064 3 0: 3 0 -0.0154 4 1: 1 0 0.0000 -0.5522 4 1: 2 0 0.0000 -0.0693 4 1: 3 0 0.0000 -0.1223 4 1: 4 1 0.8281 0.0000 0.4586 5 1: 1 0 0.0000 -0.0491 5 1: 2 0 0.0000 0.0026 5 1: 3 0 0.0000 0.0055 5 1: 4 1 0.0764 0.0000 0.0326 5 1: 5 1 0.0047 0.0000 -0.0018 6 1: 1 0 0.0000 -0.1779 6 1: 2 0 0.0000 0.0140 6 1: 3 0 0.0000 0.0287 6 1: 4 1 0.2793 0.0000 0.1125 6 1: 5 1 0.0159 0.0000 -0.0090 6 1: 6 1 0.0530 0.0000 -0.0425 Required augmentation: PSQ Q pseudized with Bessel functions Expected ecutrho= 72.5874 due to l1= 1 l2= 1 Estimated PAW energy = -109.156098 Ryd The PAW screened D coefficients -3.48885 -0.35200 -0.62078 0.00000 0.00000 0.00000 -0.35200 0.12644 0.24306 0.00000 0.00000 0.00000 -0.62078 0.24306 0.46689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2.10014 -0.08052 -0.23670 0.00000 0.00000 0.00000 -0.08052 0.01439 0.06385 0.00000 0.00000 0.00000 -0.23670 0.06385 0.27800 The PAW descreened D coefficients (US) -0.24003 0.24778 0.45725 0.00000 0.00000 0.00000 0.24778 0.13510 0.24354 0.00000 0.00000 0.00000 0.45725 0.24354 0.43873 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93301 0.22370 0.85253 0.00000 0.00000 0.00000 0.22370 0.03497 0.13330 0.00000 0.00000 0.00000 0.85253 0.13330 0.50724 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Na-2s2p scalar relativistic calculation atomic number is 11.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1121 r(mesh) = 99.69392 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) -75.9763 -37.9882 -1033.7103 2 0 2S 1( 2.00) -4.1713 -2.0856 -56.7528 2 1 2P 1( 6.00) -2.1074 -1.0537 -28.6726 3 0 3S 1( 1.00) -0.2017 -0.1008 -2.7440 3 1 3P 1( 0.00) -0.0546 -0.0273 -0.7432 eps = 3.2E-15 iter = 24 Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV Ekin = 324.931375 Ry, 162.465688 Ha, 4420.916192 eV Encl = -780.990201 Ry, -390.495100 Ha, -10625.912072 eV Eh = 159.892685 Ry, 79.946343 Ha, 2175.450615 eV Exc = -28.608392 Ry, -14.304196 Ha, -389.236970 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1430 = 0.0276 r(max) = 0.0932 s(1S/2S) = -0.000442 s(1S/3S) = -0.000078 s(2S/2S) = 1.000000 = 0.7854 = 0.7475 r(max) = 0.6078 s(2S/3S) = -0.000036 s(2P/2P) = 1.000000 = 0.8063 = 0.8497 r(max) = 0.5431 s(2P/3P) = -0.000017 s(3S/3S) = 1.000000 = 4.1247 = 20.1058 r(max) = 3.3271 s(3P/3P) = 1.000000 = 6.3870 = 48.9163 r(max) = 4.9018 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.35932 Computing logarithmic derivative in 2.35932 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- Na-2s2p scalar relativistic calculation atomic number is 11.00 valence charge is 9.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1121 r(mesh) = 99.69392 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 2S 1( 2.00) -4.17125 -4.17125 -0.00001 1 0 3S 1( 1.00) -0.20168 -0.20168 -0.00000 2 1 2P 1( 6.00) -2.10740 -2.10739 -0.00001 2 1 3P 1( 0.00) -0.05463 -0.05463 -0.00000 eps = 2.7E-16 iter = 4 Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV Etotps = -109.156097 Ry, -54.578049 Ha, -1485.144231 eV Ekin = 99.305914 Ry, 49.652957 Ha, 1351.125667 eV Encl = -258.732901 Ry, -129.366451 Ha, -3520.240149 eV Ehrt = 78.879292 Ry, 39.439646 Ha, 1073.207353 eV Ecxc = -28.608402 Ry, -14.304201 Ha, -389.237103 eV ---------------------- End of pseudopotential test ----------------------