mirror of https://gitlab.com/QEF/q-e.git
225 lines
9.2 KiB
Plaintext
225 lines
9.2 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:46
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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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Ge
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scalar relativistic calculation
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atomic number is 32.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1207 r(mesh) = 100.41023 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) -805.6314 -402.8157 -10961.1726
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2 0 2S 1( 2.00) -100.8250 -50.4125 -1371.7937
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2 1 2P 1( 6.00) -88.1036 -44.0518 -1198.7110
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3 0 3S 1( 2.00) -12.3838 -6.1919 -168.4908
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3 1 3P 1( 6.00) -8.4979 -4.2490 -115.6205
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3 2 3D 1(10.00) -2.1543 -1.0772 -29.3109
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4 0 4S 1( 2.00) -0.8622 -0.4311 -11.7311
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4 1 4P 1( 2.00) -0.2863 -0.1431 -3.8953
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eps = 4.7E-15 iter = 37
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Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV
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Ekin = 4273.695292 Ry, 2136.847646 Ha, 58146.581543 eV
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Encl = -10116.689310 Ry, -5058.344655 Ha, -137644.558111 eV
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Eh = 1804.321691 Ry, 902.160846 Ha, 24549.045072 eV
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Exc = -158.997463 Ry, -79.498732 Ha, -2163.270503 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0470 <r2> = 0.0030 r(max) = 0.0309
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s(1S/2S) = -0.004993
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s(1S/3S) = -0.001881
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s(1S/4S) = -0.000531
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s(2S/2S) = 1.000000 <r> = 0.2100 <r2> = 0.0520 r(max) = 0.1754
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s(2S/3S) = -0.001103
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s(2S/4S) = -0.000304
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s(2P/2P) = 1.000000 <r> = 0.1837 <r2> = 0.0414 r(max) = 0.1418
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s(2P/3P) = -0.000884
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s(2P/4P) = -0.000179
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s(3S/3S) = 1.000000 <r> = 0.6242 <r2> = 0.4495 r(max) = 0.5402
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s(3S/4S) = -0.000180
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s(3P/3P) = 1.000000 <r> = 0.6470 <r2> = 0.4929 r(max) = 0.5402
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s(3P/4P) = -0.000113
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s(3D/3D) = 1.000000 <r> = 0.7365 <r2> = 0.6969 r(max) = 0.5012
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s(4S/4S) = 1.000000 <r> = 2.1162 <r2> = 5.1841 r(max) = 1.7494
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s(4P/4P) = 1.000000 <r> = 2.8993 <r2> = 10.0650 r(max) = 2.2184
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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 = 2.1500
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Computing core charge for nlcc:
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r > 1.41 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 8.24
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Wfc 4S rcut= 1.506 Using Troullier-Martins method
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Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 8.71 Ry
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Wfc 4S rcut= 1.506 Using Troullier-Martins method
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Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 16.02 Ry
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Wfc 4P rcut= 1.506 Using Troullier-Martins method
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Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 13.55 Ry
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Wfc 4P rcut= 1.506 Using Troullier-Martins method
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Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 17.30 Ry
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The bmat matrix
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2.31682 3.39458 0.00000 0.00000
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2.76990 3.94882 0.00000 0.00000
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0.00000 0.00000 0.10298 0.36480
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0.00000 0.00000 0.25601 0.73807
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The bmat + epsilon qq matrix
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2.59376 3.05937 0.00000 0.00000
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3.05892 3.58972 0.00000 0.00000
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0.00000 0.00000 0.11828 0.28037
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0.00000 0.00000 0.28019 0.60207
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The qq matrix
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-0.32119 -0.33521 0.00000 0.00000
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-0.33521 -0.35910 0.00000 0.00000
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0.00000 0.00000 -0.05346 -0.08443
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0.00000 0.00000 -0.08443 -0.13600
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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 -0.3212
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2 0: 1 0 -0.3355
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2 0: 2 0 -0.3591
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3 1: 1 0 0.0000 0.1534
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3 1: 2 0 0.0000 0.1428
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3 1: 3 1 -0.0535 0.0000 -0.0994
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4 1: 1 0 0.0000 0.2415
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4 1: 2 0 0.0000 0.2305
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4 1: 3 1 -0.0846 0.0000 -0.1454
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4 1: 4 1 -0.1360 0.0000 -0.2165
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 6.23 Ry
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Estimated PAW energy = -163.787333 Ryd
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The PAW screened D coefficients
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2.59376 3.05919 0.00000 0.00000
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3.05919 3.58973 0.00000 0.00000
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0.00000 0.00000 0.11828 0.28024
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0.00000 0.00000 0.28024 0.60207
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The PAW descreened D coefficients (US)
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1.53813 1.92216 0.00000 0.00000
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1.92216 2.34316 0.00000 0.00000
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0.00000 0.00000 0.02823 0.12872
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0.00000 0.00000 0.12872 0.34049
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Ge
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scalar relativistic calculation
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atomic number is 32.00
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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 =1207 r(mesh) = 100.41023 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) -805.6314 -402.8157 -10961.1726
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2 0 2S 1( 2.00) -100.8250 -50.4125 -1371.7937
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2 1 2P 1( 6.00) -88.1036 -44.0518 -1198.7110
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3 0 3S 1( 2.00) -12.3838 -6.1919 -168.4908
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3 1 3P 1( 6.00) -8.4979 -4.2490 -115.6205
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3 2 3D 1(10.00) -2.1543 -1.0772 -29.3109
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4 0 4S 1( 2.00) -0.8622 -0.4311 -11.7311
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4 1 4P 1( 2.00) -0.2863 -0.1431 -3.8953
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eps = 4.7E-15 iter = 37
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Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV
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Ekin = 4273.695292 Ry, 2136.847646 Ha, 58146.581543 eV
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Encl = -10116.689310 Ry, -5058.344655 Ha, -137644.558111 eV
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Eh = 1804.321691 Ry, 902.160846 Ha, 24549.045072 eV
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Exc = -158.997463 Ry, -79.498732 Ha, -2163.270503 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0470 <r2> = 0.0030 r(max) = 0.0309
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s(1S/2S) = -0.004993
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s(1S/3S) = -0.001881
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s(1S/4S) = -0.000531
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s(2S/2S) = 1.000000 <r> = 0.2100 <r2> = 0.0520 r(max) = 0.1754
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s(2S/3S) = -0.001103
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s(2S/4S) = -0.000304
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s(2P/2P) = 1.000000 <r> = 0.1837 <r2> = 0.0414 r(max) = 0.1418
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s(2P/3P) = -0.000884
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s(2P/4P) = -0.000179
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s(3S/3S) = 1.000000 <r> = 0.6242 <r2> = 0.4495 r(max) = 0.5402
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s(3S/4S) = -0.000180
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s(3P/3P) = 1.000000 <r> = 0.6470 <r2> = 0.4929 r(max) = 0.5402
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s(3P/4P) = -0.000113
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s(3D/3D) = 1.000000 <r> = 0.7365 <r2> = 0.6969 r(max) = 0.5012
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s(4S/4S) = 1.000000 <r> = 2.1162 <r2> = 5.1841 r(max) = 1.7494
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s(4P/4P) = 1.000000 <r> = 2.8993 <r2> = 10.0650 r(max) = 2.2184
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.28881
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Computing logarithmic derivative in 2.28881
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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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Ge
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scalar relativistic calculation
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atomic number is 32.00 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 =1207 r(mesh) = 100.41023 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 4S 1( 2.00) -0.86222 -0.86222 0.00000
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2 1 4P 1( 2.00) -0.28630 -0.28630 0.00000
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eps = 9.0E-17 iter = 4
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Etot = -4197.669791 Ry, -2098.834895 Ha, -57112.201999 eV
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Etotps = -163.787345 Ry, -81.893672 Ha, -2228.440152 eV
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Ekin = 15.061015 Ry, 7.530507 Ha, 204.915525 eV
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Encl = -25.681669 Ry, -12.840835 Ha, -349.416877 eV
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Ehrt = 5.830777 Ry, 2.915389 Ha, 79.331756 eV
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Ecxc = -158.997467 Ry, -79.498734 Ha, -2163.270556 eV
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(Ecc = -13.355635 Ry, -6.677817 Ha, -181.712649 eV)
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---------------------- End of pseudopotential test ----------------------
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