mirror of https://gitlab.com/QEF/q-e.git
200 lines
7.9 KiB
Plaintext
200 lines
7.9 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:30
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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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Cl
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atomic number is 17.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1157 r(mesh) = 101.16842 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) -201.4221 -100.7111 -2740.4877
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2 0 2S 1( 2.00) -18.4465 -9.2232 -250.9769
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2 1 2P 1( 6.00) -14.0802 -7.0401 -191.5712
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3 0 3S 1( 2.00) -1.5088 -0.7544 -20.5289
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3 1 3P 1( 5.00) -0.6328 -0.3164 -8.6096
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eps = 1.3E-15 iter = 29
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Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
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Ekin = 918.796549 Ry, 459.398275 Ha, 12500.862798 eV
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Encl = -2188.691701 Ry, -1094.345850 Ha, -29778.665013 eV
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Eh = 405.901827 Ry, 202.950914 Ha, 5522.575218 eV
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Exc = -55.933579 Ry, -27.966790 Ha, -761.015049 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0914 <r2> = 0.0112 r(max) = 0.0596
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s(1S/2S) = -0.000000
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s(1S/3S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.4463 <r2> = 0.2367 r(max) = 0.3649
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s(2S/3S) = -0.000000
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s(2P/2P) = 1.000000 <r> = 0.4076 <r2> = 0.2070 r(max) = 0.3025
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s(2P/3P) = -0.000000
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s(3S/3S) = 1.000000 <r> = 1.5418 <r2> = 2.7674 r(max) = 1.2895
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s(3P/3P) = 1.000000 <r> = 1.8440 <r2> = 4.1038 r(max) = 1.4252
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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=2, matching radius rcloc = 1.6000
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Computing core charge for nlcc:
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r > 1.21 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 1.12
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Wfc 3S rcut= 1.517 Using Troullier-Martins method
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Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 18.70 Ry
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Wfc 3S rcut= 1.517 Using Troullier-Martins method
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Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 24.76 Ry
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Wfc 3P rcut= 1.517 Using Troullier-Martins method
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Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 23.76 Ry
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Wfc 3P rcut= 1.517 Using Troullier-Martins method
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Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 27.16 Ry
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The bmat matrix
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4.38737 3.99506 0.00000 0.00000
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3.55286 3.25521 0.00000 0.00000
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0.00000 0.00000 1.02172 0.91686
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0.00000 0.00000 0.87433 0.78833
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The bmat + epsilon qq matrix
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4.77892 3.86889 0.00000 0.00000
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3.87012 3.15304 0.00000 0.00000
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0.00000 0.00000 1.05481 0.90040
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0.00000 0.00000 0.90037 0.77533
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The qq matrix
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-0.25951 -0.21027 0.00000 0.00000
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-0.21027 -0.17029 0.00000 0.00000
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0.00000 0.00000 -0.05230 -0.04115
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0.00000 0.00000 -0.04115 -0.03250
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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 -0.2595
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2 0: 1 0 -0.2097
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2 0: 2 0 -0.1703
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3 1: 1 0 0.0000 0.1090
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3 1: 2 0 0.0000 0.0821
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3 1: 3 1 -0.0523 0.0000 -0.0592
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4 1: 1 0 0.0000 0.0889
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4 1: 2 0 0.0000 0.0675
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4 1: 3 1 -0.0412 0.0000 -0.0449
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4 1: 4 1 -0.0325 0.0000 -0.0342
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 10.64 Ry
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Estimated PAW energy = -78.948450 Ryd
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The PAW screened D coefficients
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4.77893 3.86924 0.00000 0.00000
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3.86924 3.15303 0.00000 0.00000
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0.00000 0.00000 1.05481 0.90039
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0.00000 0.00000 0.90039 0.77533
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The PAW descreened D coefficients (US)
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3.41927 2.75848 0.00000 0.00000
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2.75848 2.24326 0.00000 0.00000
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0.00000 0.00000 0.89831 0.78661
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0.00000 0.00000 0.78661 0.69326
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Cl
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atomic number is 17.00
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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 =1157 r(mesh) = 101.16842 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) -201.4221 -100.7111 -2740.4877
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2 0 2S 1( 2.00) -18.4465 -9.2232 -250.9769
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2 1 2P 1( 6.00) -14.0802 -7.0401 -191.5712
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3 0 3S 1( 2.00) -1.5088 -0.7544 -20.5289
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3 1 3P 1( 5.00) -0.6328 -0.3164 -8.6096
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eps = 1.3E-15 iter = 29
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Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
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Ekin = 918.796549 Ry, 459.398275 Ha, 12500.862798 eV
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Encl = -2188.691701 Ry, -1094.345850 Ha, -29778.665013 eV
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Eh = 405.901827 Ry, 202.950914 Ha, 5522.575218 eV
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Exc = -55.933579 Ry, -27.966790 Ha, -761.015049 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0914 <r2> = 0.0112 r(max) = 0.0596
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s(1S/2S) = -0.000000
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s(1S/3S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.4463 <r2> = 0.2367 r(max) = 0.3649
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s(2S/3S) = -0.000000
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s(2P/2P) = 1.000000 <r> = 0.4076 <r2> = 0.2070 r(max) = 0.3025
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s(2P/3P) = -0.000000
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s(3S/3S) = 1.000000 <r> = 1.5418 <r2> = 2.7674 r(max) = 1.2895
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s(3P/3P) = 1.000000 <r> = 1.8440 <r2> = 4.1038 r(max) = 1.4252
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.84146
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Computing logarithmic derivative in 1.84146
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Computing the partial wave expansion
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no projector for channel: 2
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---------------------- Testing the pseudopotential ----------------------
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Cl
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atomic number is 17.00 valence charge is 7.00
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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 =1157 r(mesh) = 101.16842 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 3S 1( 2.00) -1.50885 -1.50885 0.00000
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2 1 3P 1( 5.00) -0.63279 -0.63279 -0.00000
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eps = 2.2E-17 iter = 4
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Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
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Etotps = -78.948466 Ry, -39.474233 Ha, -1074.148501 eV
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Ekin = 37.887667 Ry, 18.943834 Ha, 515.487931 eV
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Encl = -86.282586 Ry, -43.141293 Ha, -1173.934280 eV
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Ehrt = 25.380037 Ry, 12.690018 Ha, 345.312959 eV
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Ecxc = -55.933584 Ry, -27.966792 Ha, -761.015112 eV
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(Ecc = -1.341721 Ry, -0.670861 Ha, -18.255043 eV)
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---------------------- End of pseudopotential test ----------------------
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