Program LD1 v.4.2CVS starts on 8Feb2010 at 15:39: 6 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 ---------------------------- S atomic number is 16.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1151 r(mesh) = 99.72449 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -176.2179 -88.1090 -2397.5665 2 0 2S 1( 2.00) -15.4662 -7.7331 -210.4284 2 1 2P 1( 6.00) -11.5019 -5.7509 -156.4911 3 0 3S 1( 2.00) -1.2600 -0.6300 -17.1434 3 1 3P 1( 4.00) -0.5161 -0.2580 -7.0213 eps = 3.9E-15 iter = 26 Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV Ekin = 794.794288 Ry, 397.397144 Ha, 10813.726234 eV Encl = -1893.559443 Ry, -946.779721 Ha, -25763.186427 eV Eh = 353.694870 Ry, 176.847435 Ha, 4812.263436 eV Exc = -50.760946 Ry, -25.380473 Ha, -690.637789 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0973 = 0.0127 r(max) = 0.0641 s(1S/2S) = -0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.4811 = 0.2753 r(max) = 0.3877 s(2S/3S) = -0.000000 s(2P/2P) = 1.000000 = 0.4432 = 0.2455 r(max) = 0.3254 s(2P/3P) = -0.000000 s(3S/3S) = 1.000000 = 1.7003 = 3.3654 r(max) = 1.4225 s(3P/3P) = 1.000000 = 2.0716 = 5.1752 r(max) = 1.6119 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.6000 Computing core charge for nlcc: r > 1.21 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 1.70 Wfc 3S rcut= 1.495 Using Troullier-Martins method Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 17.82 Ry Wfc 3S rcut= 1.495 Using Troullier-Martins method Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 21.98 Ry Wfc 3P rcut= 1.495 Using Troullier-Martins method Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 28.82 Ry Wfc 3P rcut= 1.495 Using Troullier-Martins method Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 30.59 Ry The bmat matrix 3.00194 2.91609 0.00000 0.00000 2.63526 2.57330 0.00000 0.00000 0.00000 0.00000 0.76897 0.79834 0.00000 0.00000 0.76516 0.79627 The bmat + epsilon qq matrix 3.22331 2.83082 0.00000 0.00000 2.83060 2.49773 0.00000 0.00000 0.00000 0.00000 0.78778 0.78387 0.00000 0.00000 0.78382 0.78187 The qq matrix -0.17569 -0.15503 0.00000 0.00000 -0.15503 -0.13739 0.00000 0.00000 0.00000 0.00000 -0.03645 -0.03617 0.00000 0.00000 -0.03617 -0.03599 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 -0.1757 2 0: 1 0 -0.1552 2 0: 2 0 -0.1374 3 1: 1 0 0.0000 0.0820 3 1: 2 0 0.0000 0.0691 3 1: 3 1 -0.0365 0.0000 -0.0437 4 1: 1 0 0.0000 0.0808 4 1: 2 0 0.0000 0.0682 4 1: 3 1 -0.0362 0.0000 -0.0419 4 1: 4 1 -0.0360 0.0000 -0.0402 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 13.37 Ry Estimated PAW energy = -65.796183 Ryd The PAW screened D coefficients 3.22331 2.83075 0.00000 0.00000 2.83075 2.49773 0.00000 0.00000 0.00000 0.00000 0.78778 0.78385 0.00000 0.00000 0.78385 0.78188 The PAW descreened D coefficients (US) 2.03108 1.76792 0.00000 0.00000 1.76792 1.54793 0.00000 0.00000 0.00000 0.00000 0.62005 0.61401 0.00000 0.00000 0.61401 0.61012 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- S atomic number is 16.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1151 r(mesh) = 99.72449 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -176.2179 -88.1090 -2397.5665 2 0 2S 1( 2.00) -15.4662 -7.7331 -210.4284 2 1 2P 1( 6.00) -11.5019 -5.7509 -156.4911 3 0 3S 1( 2.00) -1.2600 -0.6300 -17.1434 3 1 3P 1( 4.00) -0.5161 -0.2580 -7.0213 eps = 3.9E-15 iter = 26 Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV Ekin = 794.794288 Ry, 397.397144 Ha, 10813.726234 eV Encl = -1893.559443 Ry, -946.779721 Ha, -25763.186427 eV Eh = 353.694870 Ry, 176.847435 Ha, 4812.263436 eV Exc = -50.760946 Ry, -25.380473 Ha, -690.637789 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0973 = 0.0127 r(max) = 0.0641 s(1S/2S) = -0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.4811 = 0.2753 r(max) = 0.3877 s(2S/3S) = -0.000000 s(2P/2P) = 1.000000 = 0.4432 = 0.2455 r(max) = 0.3254 s(2P/3P) = -0.000000 s(3S/3S) = 1.000000 = 1.7003 = 3.3654 r(max) = 1.4225 s(3P/3P) = 1.000000 = 2.0716 = 5.1752 r(max) = 1.6119 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.64244 Computing logarithmic derivative in 1.64244 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- S atomic number is 16.00 valence charge is 6.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1151 r(mesh) = 99.72449 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 3S 1( 2.00) -1.26002 -1.26002 0.00000 2 1 3P 1( 4.00) -0.51605 -0.51605 -0.00000 eps = 1.7E-17 iter = 4 Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV Etotps = -65.796199 Ry, -32.898100 Ha, -895.202814 eV Ekin = 26.131511 Ry, 13.065756 Ha, 355.537295 eV Encl = -57.997243 Ry, -28.998622 Ha, -789.092626 eV Ehrt = 16.830485 Ry, 8.415243 Ha, 228.990399 eV Ecxc = -50.760952 Ry, -25.380476 Ha, -690.637882 eV (Ecc = -2.248953 Ry, -1.124477 Ha, -30.598564 eV) ---------------------- End of pseudopotential test ----------------------