mirror of https://gitlab.com/QEF/q-e.git
189 lines
7.3 KiB
Plaintext
189 lines
7.3 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:55
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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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N
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scalar relativistic calculation
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atomic number is 7.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203
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2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828
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2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900
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eps = 9.4E-15 iter = 22
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Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
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Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV
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Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV
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Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV
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Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2297 <r2> = 0.0714 r(max) = 0.1483
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s(1S/2S) = -0.000163
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s(2S/2S) = 1.000000 <r> = 1.3197 <r2> = 2.1153 r(max) = 1.0167
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s(2P/2P) = 1.000000 <r> = 1.4841 <r2> = 2.9193 r(max) = 0.9793
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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 = 1.1000
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Computing core charge for nlcc:
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r > 0.80 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.20
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Wfc 2S rcut= 1.004 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 28.14 Ry
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Wfc 2S rcut= 1.004 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 32.23 Ry
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Wfc 2P rcut= 1.004 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 36.25 Ry
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Wfc 2P rcut= 1.004 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 38.64 Ry
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The bmat matrix
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2.23487 2.16959 0.00000 0.00000
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1.99033 1.93852 0.00000 0.00000
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0.00000 0.00000 -0.22878 -0.23362
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0.00000 0.00000 -0.17856 -0.18365
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The bmat + epsilon qq matrix
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2.42795 2.16325 0.00000 0.00000
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2.16333 1.93283 0.00000 0.00000
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0.00000 0.00000 -0.28370 -0.22880
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0.00000 0.00000 -0.22877 -0.17925
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The qq matrix
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-0.14137 -0.12666 0.00000 0.00000
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-0.12666 -0.11375 0.00000 0.00000
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0.00000 0.00000 0.10540 0.09636
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0.00000 0.00000 0.09636 0.08790
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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 -0.1414
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2 0: 1 0 -0.1267
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2 0: 2 0 -0.1137
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3 1: 1 0 0.0000 0.0034
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3 1: 2 0 0.0000 0.0021
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3 1: 3 1 0.1054 0.0000 0.0384
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4 1: 1 0 0.0000 0.0005
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4 1: 2 0 0.0000 -0.0002
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4 1: 3 1 0.0964 0.0000 0.0352
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4 1: 4 1 0.0879 0.0000 0.0321
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 54.04 Ry
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Estimated PAW energy = -27.607630 Ryd
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The PAW screened D coefficients
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2.42795 2.16335 0.00000 0.00000
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2.16335 1.93283 0.00000 0.00000
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0.00000 0.00000 -0.28370 -0.22877
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0.00000 0.00000 -0.22877 -0.17925
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The PAW descreened D coefficients (US)
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0.90894 0.80451 0.00000 0.00000
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0.80451 0.71446 0.00000 0.00000
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0.00000 0.00000 0.97262 0.91994
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0.00000 0.00000 0.91994 0.86868
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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N
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scalar relativistic calculation
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atomic number 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 =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203
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2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828
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2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900
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eps = 9.4E-15 iter = 22
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Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
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Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV
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Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV
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Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV
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Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2297 <r2> = 0.0714 r(max) = 0.1483
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s(1S/2S) = -0.000163
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s(2S/2S) = 1.000000 <r> = 1.3197 <r2> = 2.1153 r(max) = 1.0167
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s(2P/2P) = 1.000000 <r> = 1.4841 <r2> = 2.9193 r(max) = 0.9793
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.50736
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Computing logarithmic derivative in 1.50736
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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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N
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scalar relativistic calculation
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atomic number is 7.00 valence charge is 5.00
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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 =1085 r(mesh) = 99.89202 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( 2.00) -1.36581 -1.36582 0.00001
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2 1 2P 1( 3.00) -0.52110 -0.52111 0.00000
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eps = 2.8E-17 iter = 4
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Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
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Etotps = -27.607652 Ry, -13.803826 Ha, -375.621209 eV
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Ekin = 20.451120 Ry, 10.225560 Ha, 278.251640 eV
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Encl = -51.263365 Ry, -25.631682 Ha, -697.473548 eV
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Ehrt = 16.337786 Ry, 8.168893 Ha, 222.286890 eV
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Ecxc = -13.133194 Ry, -6.566597 Ha, -178.686191 eV
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(Ecc = -0.222857 Ry, -0.111429 Ha, -3.032129 eV)
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---------------------- End of pseudopotential test ----------------------
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