mirror of https://gitlab.com/QEF/q-e.git
162 lines
5.9 KiB
Plaintext
162 lines
5.9 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:51
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please acknowledge
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 1 processors
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--------------------------- All-electron run ----------------------------
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Li
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atomic number is 3.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8501
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2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
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2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
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eps = 5.0E-15 iter = 23
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
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Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
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Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
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Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
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s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
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------------------------ End of All-electron run ------------------------
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--------------------- Generating PAW atomic setup --------------------
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Generating local pot.: lloc=1, matching radius rcloc = 2.0000
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Computing core charge for nlcc:
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r > 1.80 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.36
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Wfc 2S rcut= 1.494 Using Troullier-Martins method
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Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 9.50 Ry
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Wfc 2S rcut= 1.494 Using Troullier-Martins method
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Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 11.39 Ry
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The bmat matrix
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0.09868 0.29329
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0.29186 0.90142
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The bmat + epsilon qq matrix
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0.09794 0.29237
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0.29205 0.86838
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The qq matrix
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0.00349 -0.00088
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-0.00088 -0.03147
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multipoles (all-electron charge) - (pseudo charge)
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ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
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1 0: 1 0 0.0035
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2 0: 1 0 -0.0011
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2 0: 2 0 -0.0315
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Required augmentation: PSQ
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Q pseudized with Bessel functions
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Expected ecutrho= 42.9849 due to l1= 0 l2= 0
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Estimated PAW energy = -3.699065 Ryd
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The PAW screened D coefficients
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0.09794 0.29210
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0.29210 0.86837
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The PAW descreened D coefficients (US)
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0.15840 0.38827
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0.38827 0.95555
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Li
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atomic number is 3.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -3.8109 -1.9055 -51.8501
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2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
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2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
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eps = 5.0E-15 iter = 23
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
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Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
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Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
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Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
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s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.44772
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Computing logarithmic derivative in 2.44772
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Computing the partial wave expansion
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no projector for channel: 1
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---------------------- Testing the pseudopotential ----------------------
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Li
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atomic number is 3.00 valence charge is 1.00
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dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
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n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
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1 0 2S 1( 1.00) -0.21124 -0.21124 0.00000
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eps = 1.9E-25 iter = 1
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Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
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Etotps = -3.699065 Ry, -1.849532 Ha, -50.328336 eV
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Ekin = 0.464746 Ry, 0.232373 Ha, 6.323187 eV
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Encl = -0.822483 Ry, -0.411242 Ha, -11.190452 eV
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Ehrt = 0.232284 Ry, 0.116142 Ha, 3.160390 eV
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Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
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(Ecc = -0.202349 Ry, -0.101175 Ha, -2.753101 eV)
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---------------------- End of pseudopotential test ----------------------
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