mirror of https://gitlab.com/QEF/q-e.git
186 lines
7.2 KiB
Plaintext
186 lines
7.2 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:58
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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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O
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atomic number is 8.00
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dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1095 r(mesh) = 99.04343 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) -37.5178 -18.7589 -510.4556
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2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7067
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2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055
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eps = 1.4E-15 iter = 28
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Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV
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Ekin = 148.225414 Ry, 74.112707 Ha, 2016.709319 eV
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Encl = -354.286406 Ry, -177.143203 Ha, -4820.311699 eV
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Eh = 72.650174 Ry, 36.325087 Ha, 988.455883 eV
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Exc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
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s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
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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 = 1.3000
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Computing core charge for nlcc:
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r > 1.10 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.01
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Wfc 2S rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.85 Ry
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Wfc 2S rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.52 Ry
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Wfc 2P rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.34 Ry
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Wfc 2P rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.92 Ry
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The bmat matrix
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2.20501 1.94681 0.00000 0.00000
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1.72553 1.53257 0.00000 0.00000
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0.00000 0.00000 -0.42737 -0.39638
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0.00000 0.00000 -0.26890 -0.25634
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The bmat + epsilon qq matrix
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2.47470 1.94064 0.00000 0.00000
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1.94062 1.52762 0.00000 0.00000
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0.00000 0.00000 -0.57877 -0.38761
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0.00000 0.00000 -0.38761 -0.24946
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The qq matrix
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-0.15478 -0.12344 0.00000 0.00000
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-0.12344 -0.09908 0.00000 0.00000
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0.00000 0.00000 0.22377 0.17546
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0.00000 0.00000 0.17546 0.13752
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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 -0.1548
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2 0: 1 0 -0.1235
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2 0: 2 0 -0.0991
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3 1: 1 0 0.0000 -0.0493
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3 1: 2 0 0.0000 -0.0370
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3 1: 3 1 0.2238 0.0000 0.0908
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4 1: 1 0 0.0000 -0.0402
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4 1: 2 0 0.0000 -0.0301
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4 1: 3 1 0.1755 0.0000 0.0699
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4 1: 4 1 0.1375 0.0000 0.0537
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 37.78 Ry
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Estimated PAW energy = -40.138509 Ryd
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The PAW screened D coefficients
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2.47472 1.94064 0.00000 0.00000
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1.94064 1.52762 0.00000 0.00000
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0.00000 0.00000 -0.57877 -0.38761
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0.00000 0.00000 -0.38761 -0.24946
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The PAW descreened D coefficients (US)
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1.25652 0.97698 0.00000 0.00000
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0.97698 0.75932 0.00000 0.00000
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0.00000 0.00000 1.57198 1.29644
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0.00000 0.00000 1.29644 1.06851
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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O
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atomic number is 8.00
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dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1095 r(mesh) = 99.04343 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) -37.5178 -18.7589 -510.4556
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2 0 2S 1( 2.00) -1.7424 -0.8712 -23.7067
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2 1 2P 1( 4.00) -0.6766 -0.3383 -9.2055
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eps = 1.4E-15 iter = 28
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Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV
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Ekin = 148.225414 Ry, 74.112707 Ha, 2016.709319 eV
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Encl = -354.286406 Ry, -177.143203 Ha, -4820.311699 eV
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Eh = 72.650174 Ry, 36.325087 Ha, 988.455883 eV
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Exc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2009 <r2> = 0.0545 r(max) = 0.1298
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 1.1486 <r2> = 1.6080 r(max) = 0.8786
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s(2P/2P) = 1.000000 <r> = 1.2645 <r2> = 2.1314 r(max) = 0.8151
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.65174
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Computing logarithmic derivative in 1.65174
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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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O
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atomic number is 8.00 valence charge is 6.00
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dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1095 r(mesh) = 99.04343 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) -1.74241 -1.74241 0.00000
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2 1 2P 1( 4.00) -0.67659 -0.67659 0.00000
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eps = 4.7E-16 iter = 1
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Etot = -148.938663 Ry, -74.469332 Ha, -2026.413568 eV
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Etotps = -40.138509 Ry, -20.069255 Ha, -546.112191 eV
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Ekin = 33.200139 Ry, 16.600069 Ha, 451.710859 eV
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Encl = -85.105115 Ry, -42.552558 Ha, -1157.913979 eV
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Ehrt = 27.294312 Ry, 13.647156 Ha, 371.357999 eV
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Ecxc = -15.527845 Ry, -7.763922 Ha, -211.267071 eV
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(Ecc = -0.002575 Ry, -0.001287 Ha, -0.035030 eV)
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---------------------- End of pseudopotential test ----------------------
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