mirror of https://gitlab.com/QEF/q-e.git
156 lines
6.0 KiB
Plaintext
156 lines
6.0 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:51:23
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Parallel version (MPI)
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Number of processors in use: 1
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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 =PBE lsd =0 sic =0 latt =0 beta=0.50 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) -37.7973 -18.8987 -514.2587
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2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
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2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
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eps = 2.5E-15 iter = 15
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
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Ekin = 149.468653 Ry, 74.734327 Ha, 2033.624452 eV
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Encl = -355.645040 Ry, -177.822520 Ha, -4838.796853 eV
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Eh = 72.821009 Ry, 36.410504 Ha, 990.780210 eV
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Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
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s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
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------------------------ End of All-electron run ------------------------
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--------------------- Generating US pseudopotential ---------------------
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Generating local pot.: lloc=2, matching radius rcloc = 1.4000
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Wfc 2S rcut= 1.413 Estimated cut-off energy= 64.20 Ry
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This function has 0 nodes for 0 < r < 1.413
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Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 17.92 Ry
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Wfc 2S rcut= 1.413 Estimated cut-off energy= 79.41 Ry
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This function has 0 nodes for 0 < r < 1.413
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Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 33.87 Ry
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Wfc 2P rcut= 1.413 Estimated cut-off energy= 88.65 Ry
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This function has 0 nodes for 0 < r < 1.413
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Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 28.04 Ry
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Wfc 2P rcut= 1.413 Estimated cut-off energy= 92.81 Ry
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This function has 0 nodes for 0 < r < 1.413
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Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 35.27 Ry
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The bmat matrix
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1.59587 1.62658 0.00000 0.00000
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1.40953 1.32775 0.00000 0.00000
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0.00000 0.00000 -0.42976 -0.34801
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0.00000 0.00000 -0.22142 -0.18865
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The bmat + epsilon qq matrix
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1.70454 1.62057 0.00000 0.00000
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1.62080 1.32047 0.00000 0.00000
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0.00000 0.00000 -0.60782 -0.33915
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0.00000 0.00000 -0.33913 -0.18279
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The qq matrix
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-0.06182 -0.12020 0.00000 0.00000
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-0.12020 -0.14557 0.00000 0.00000
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0.00000 0.00000 0.26804 0.17720
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0.00000 0.00000 0.17720 0.11737
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The ddd matrix
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1.07877 0.52233 0.00000 0.00000
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0.52233 -0.01764 0.00000 0.00000
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0.00000 0.00000 1.48278 1.06450
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0.00000 0.00000 1.06450 0.76086
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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 =PBE lsd =0 sic =0 latt =0 beta=0.50 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) -37.7973 -18.8987 -514.2587
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2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
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2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
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eps = 2.5E-15 iter = 15
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
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Ekin = 149.468653 Ry, 74.734327 Ha, 2033.624452 eV
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Encl = -355.645040 Ry, -177.822520 Ha, -4838.796853 eV
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Eh = 72.821009 Ry, 36.410504 Ha, 990.780210 eV
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Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
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s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 1.49455
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Computing logarithmic derivative in 1.49455
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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 =PBE lsd =0 sic =0 latt =0 beta=0.50 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) -1.75770 -1.75770 0.00000
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2 1 2P 1( 4.00) -0.66426 -0.66426 0.00000
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eps = 8.3E-16 iter = 1
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
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Etotps = -31.376744 Ry, -15.688372 Ha, -426.902319 eV
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Ekin = 11.635087 Ry, 5.817544 Ha, 158.303414 eV
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Encl = -71.745402 Ry, -35.872701 Ha, -976.145834 eV
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Ehrt = 27.107997 Ry, 13.553999 Ha, 368.823058 eV
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Ecxc = -6.463074 Ry, -3.231537 Ha, -87.934594 eV
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Epseu= 8.088647 Ry, 4.044323 Ha, 110.051637 eV
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---------------------- End of pseudopotential test ----------------------
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