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 15:38:29
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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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C
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atomic number is 6.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1073 r(mesh) = 100.30751 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) -20.0841 -10.0421 -273.2581
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2 0 2S 1( 2.00) -1.0098 -0.5049 -13.7391
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2 1 2P 1( 2.00) -0.3887 -0.1944 -5.2887
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eps = 6.5E-15 iter = 35
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Etot = -75.496826 Ry, -37.748413 Ha, -1027.186561 eV
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Ekin = 75.233266 Ry, 37.616633 Ha, 1023.600633 eV
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Encl = -175.955969 Ry, -87.977984 Ha, -2394.002701 eV
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Eh = 35.376248 Ry, 17.688124 Ha, 481.318334 eV
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Exc = -10.150371 Ry, -5.075186 Ha, -138.102827 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2708 <r2> = 0.0994 r(max) = 0.1730
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 1.5723 <r2> = 2.9943 r(max) = 1.2162
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s(2P/2P) = 1.000000 <r> = 1.7997 <r2> = 4.2578 r(max) = 1.2011
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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 > 0.81 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.40
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Wfc 2S rcut= 1.008 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.295 Estimated cut-off energy= 26.88 Ry
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Wfc 2S rcut= 1.008 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.295 Estimated cut-off energy= 29.06 Ry
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Wfc 2P rcut= 1.008 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.467 Estimated cut-off energy= 35.34 Ry
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Wfc 2P rcut= 1.008 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.467 Estimated cut-off energy= 36.66 Ry
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The bmat matrix
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1.45045 1.71077 0.00000 0.00000
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1.60904 1.90138 0.00000 0.00000
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0.00000 0.00000 -0.11414 -0.13761
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0.00000 0.00000 -0.11363 -0.13716
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The bmat + epsilon qq matrix
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1.53683 1.70597 0.00000 0.00000
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1.70595 1.89599 0.00000 0.00000
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0.00000 0.00000 -0.13307 -0.13487
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0.00000 0.00000 -0.13487 -0.13410
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The qq matrix
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-0.08554 -0.09596 0.00000 0.00000
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-0.09596 -0.10778 0.00000 0.00000
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0.00000 0.00000 0.04869 0.05465
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0.00000 0.00000 0.05465 0.06118
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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 -0.0855
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2 0: 1 0 -0.0960
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2 0: 2 0 -0.1078
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3 1: 1 0 0.0000 0.0173
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3 1: 2 0 0.0000 0.0183
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3 1: 3 1 0.0487 0.0000 0.0172
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4 1: 1 0 0.0000 0.0170
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4 1: 2 0 0.0000 0.0180
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4 1: 3 1 0.0547 0.0000 0.0196
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4 1: 4 1 0.0612 0.0000 0.0222
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 44.99 Ry
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Estimated PAW energy = -17.757763 Ryd
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The PAW screened D coefficients
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1.53683 1.70597 0.00000 0.00000
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1.70597 1.89599 0.00000 0.00000
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0.00000 0.00000 -0.13307 -0.13487
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0.00000 0.00000 -0.13487 -0.13410
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The PAW descreened D coefficients (US)
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0.78916 0.86478 0.00000 0.00000
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0.86478 0.94893 0.00000 0.00000
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0.00000 0.00000 0.35310 0.41077
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0.00000 0.00000 0.41077 0.47676
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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C
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atomic number is 6.00
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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 =1073 r(mesh) = 100.30751 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) -20.0841 -10.0421 -273.2581
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2 0 2S 1( 2.00) -1.0098 -0.5049 -13.7391
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2 1 2P 1( 2.00) -0.3887 -0.1944 -5.2887
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eps = 6.5E-15 iter = 35
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Etot = -75.496826 Ry, -37.748413 Ha, -1027.186561 eV
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Ekin = 75.233266 Ry, 37.616633 Ha, 1023.600633 eV
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Encl = -175.955969 Ry, -87.977984 Ha, -2394.002701 eV
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Eh = 35.376248 Ry, 17.688124 Ha, 481.318334 eV
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Exc = -10.150371 Ry, -5.075186 Ha, -138.102827 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2708 <r2> = 0.0994 r(max) = 0.1730
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s(1S/2S) = -0.000000
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s(2S/2S) = 1.000000 <r> = 1.5723 <r2> = 2.9943 r(max) = 1.2162
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s(2P/2P) = 1.000000 <r> = 1.7997 <r2> = 4.2578 r(max) = 1.2011
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.65204
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Computing logarithmic derivative in 1.65204
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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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C
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atomic number is 6.00 valence charge is 4.00
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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 =1073 r(mesh) = 100.30751 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) -1.00980 -1.00980 0.00000
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2 1 2P 1( 2.00) -0.38872 -0.38872 0.00000
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eps = 4.6E-23 iter = 1
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Etot = -75.496826 Ry, -37.748413 Ha, -1027.186561 eV
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Etotps = -17.757763 Ry, -8.878881 Ha, -241.606647 eV
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Ekin = 11.481394 Ry, 5.740697 Ha, 156.212313 eV
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Encl = -27.851639 Ry, -13.925819 Ha, -378.940818 eV
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Ehrt = 8.762854 Ry, 4.381427 Ha, 119.224685 eV
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Ecxc = -10.150371 Ry, -5.075186 Ha, -138.102827 eV
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(Ecc = -0.499105 Ry, -0.249553 Ha, -6.790670 eV)
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---------------------- End of pseudopotential test ----------------------
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