mirror of https://gitlab.com/QEF/q-e.git
157 lines
5.6 KiB
Plaintext
157 lines
5.6 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:48
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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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Message from routine scf:
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errors in KS equations
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--------------------------- All-electron run ----------------------------
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H
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atomic number is 1.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh = 929 r(mesh) = 99.48432 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( 1.00) -0.4772 -0.2386 -6.4927
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2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000
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eps = 7.0E-15 iter = 31
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Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
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Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV
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Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV
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Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
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Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 1.6358 <r2> = 3.6635 r(max) = 1.0253
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s(2P/2P) = 1.000000 <r> = 15.5402 <r2> = 498.0518 r(max) = 6.1257
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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 = 0.7500
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Computing core charge for PAW:
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Integrated core pseudo-charge : 0.00
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Wfc 1S rcut= 0.905 Using Troullier-Martins method
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Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 44.32 Ry
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Wfc 1S rcut= 0.905 Using Troullier-Martins method
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Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 45.66 Ry
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The bmat matrix
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-0.05621 -0.06153
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-0.05631 -0.06157
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The bmat + epsilon qq matrix
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-0.06061 -0.06104
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-0.06104 -0.06103
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The qq matrix
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0.00922 0.00991
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0.00991 0.01062
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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 0.0092
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2 0: 1 0 0.0099
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2 0: 2 0 0.0106
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Required augmentation: PSQ
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Q pseudized with Bessel functions
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Expected ecutrho= 220.9150 due to l1= 0 l2= 0
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Estimated PAW energy = -0.917872 Ryd
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The PAW screened D coefficients
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-0.06062 -0.06104
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-0.06104 -0.06103
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The PAW descreened D coefficients (US)
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-0.01010 -0.00715
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-0.00715 -0.00362
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------------------- End of pseudopotential generation -------------------
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Message from routine scf:
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errors in KS equations
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--------------------------- All-electron run ----------------------------
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H
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atomic number 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 = 929 r(mesh) = 99.48432 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( 1.00) -0.4772 -0.2386 -6.4927
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2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000
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eps = 7.0E-15 iter = 31
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Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
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Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV
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Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV
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Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
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Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 1.6358 <r2> = 3.6635 r(max) = 1.0253
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s(2P/2P) = 1.000000 <r> = 15.5402 <r2> = 498.0518 r(max) = 6.1257
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.04474
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Computing logarithmic derivative in 1.04474
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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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H
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atomic number is 1.00 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 = 929 r(mesh) = 99.48432 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 1S 1( 1.00) -0.47720 -0.47720 0.00000
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2 1 2P 1( 0.00) -0.00000 -0.00000 -0.00000
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eps = 3.1E-19 iter = 1
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Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
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Etotps = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
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Ekin = 0.894488 Ry, 0.447244 Ha, 12.170127 eV
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Encl = -1.889246 Ry, -0.944623 Ha, -25.704497 eV
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Ehrt = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
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Ecxc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
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---------------------- End of pseudopotential test ----------------------
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