mirror of https://gitlab.com/QEF/q-e.git
236 lines
10 KiB
Plaintext
236 lines
10 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:52
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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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Na-2s2p
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scalar relativistic calculation
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atomic number is 11.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1121 r(mesh) = 99.69392 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) -75.9763 -37.9882 -1033.7103
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2 0 2S 1( 2.00) -4.1713 -2.0856 -56.7528
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2 1 2P 1( 6.00) -2.1074 -1.0537 -28.6726
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3 0 3S 1( 1.00) -0.2017 -0.1008 -2.7440
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3 1 3P 1( 0.00) -0.0546 -0.0273 -0.7432
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eps = 3.2E-15 iter = 24
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Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV
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Ekin = 324.931375 Ry, 162.465688 Ha, 4420.916192 eV
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Encl = -780.990201 Ry, -390.495100 Ha, -10625.912072 eV
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Eh = 159.892685 Ry, 79.946343 Ha, 2175.450615 eV
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Exc = -28.608392 Ry, -14.304196 Ha, -389.236970 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1430 <r2> = 0.0276 r(max) = 0.0932
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s(1S/2S) = -0.000442
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s(1S/3S) = -0.000078
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s(2S/2S) = 1.000000 <r> = 0.7854 <r2> = 0.7475 r(max) = 0.6078
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s(2S/3S) = -0.000036
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s(2P/2P) = 1.000000 <r> = 0.8063 <r2> = 0.8497 r(max) = 0.5431
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s(2P/3P) = -0.000017
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s(3S/3S) = 1.000000 <r> = 4.1247 <r2> = 20.1058 r(max) = 3.3271
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s(3P/3P) = 1.000000 <r> = 6.3870 <r2> = 48.9163 r(max) = 4.9018
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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 = 1.6500
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Computing core charge for PAW:
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r > 0.22 : true rho core
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r < 0.22 : rho core = a sin(br)/r a= 35.76 b= 11.63
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Integrated core pseudo-charge : 1.04
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Wfc 2S rcut= 2.018 Using Troullier-Martins method
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Wfc-us 2S rcutus= 2.287 Estimated cut-off energy= 11.10 Ry
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Wfc 3S rcut= 2.018 Using Troullier-Martins method
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Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 7.82 Ry
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Wfc 3S rcut= 2.018 Using Troullier-Martins method
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Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 8.18 Ry
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Wfc 2P rcut= 2.018 Using Troullier-Martins method
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Wfc-us 2P rcutus= 2.287 Estimated cut-off energy= 16.55 Ry
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Wfc 3P rcut= 2.018 Using Troullier-Martins method
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Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 12.99 Ry
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Wfc 3P rcut= 2.018 Using Troullier-Martins method
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Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 13.37 Ry
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The bmat matrix
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-0.24457 -0.32572 -0.64472 0.00000 0.00000 0.00000
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0.19434 0.12595 0.24369 0.00000 0.00000 0.00000
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0.36606 0.24177 0.46843 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 -0.35506 -0.07639 -0.32063
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0.00000 0.00000 0.00000 0.08038 0.01465 0.05908
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0.00000 0.00000 0.00000 0.35183 0.06471 0.26209
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The bmat + epsilon qq matrix
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-3.48892 -0.31327 -0.65518 0.00000 0.00000 0.00000
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0.45196 0.12644 0.24306 0.00000 0.00000 0.00000
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0.80245 0.24305 0.46689 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 -2.10009 -0.07283 -0.38872
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0.00000 0.00000 0.00000 0.21773 0.01439 0.06384
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0.00000 0.00000 0.00000 0.83010 0.06384 0.27800
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The qq matrix
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0.77779 -0.06176 -0.10462 0.00000 0.00000 0.00000
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-0.06176 -0.00242 -0.00636 0.00000 0.00000 0.00000
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-0.10462 -0.00636 -0.01542 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.82805 -0.06518 -0.22694
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0.00000 0.00000 0.00000 -0.06518 0.00466 0.01586
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0.00000 0.00000 0.00000 -0.22694 0.01586 0.05302
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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 0.7778
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2 0: 1 0 0.1310
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2 0: 2 0 -0.0024
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3 0: 1 0 0.2366
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3 0: 2 0 -0.0064
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3 0: 3 0 -0.0154
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4 1: 1 0 0.0000 -0.5522
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4 1: 2 0 0.0000 -0.0693
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4 1: 3 0 0.0000 -0.1223
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4 1: 4 1 0.8281 0.0000 0.4586
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5 1: 1 0 0.0000 -0.0491
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5 1: 2 0 0.0000 0.0026
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5 1: 3 0 0.0000 0.0055
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5 1: 4 1 0.0764 0.0000 0.0326
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5 1: 5 1 0.0047 0.0000 -0.0018
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6 1: 1 0 0.0000 -0.1779
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6 1: 2 0 0.0000 0.0140
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6 1: 3 0 0.0000 0.0287
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6 1: 4 1 0.2793 0.0000 0.1125
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6 1: 5 1 0.0159 0.0000 -0.0090
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6 1: 6 1 0.0530 0.0000 -0.0425
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Required augmentation: PSQ
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Q pseudized with Bessel functions
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Expected ecutrho= 72.5874 due to l1= 1 l2= 1
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Estimated PAW energy = -109.156098 Ryd
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The PAW screened D coefficients
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-3.48885 -0.35200 -0.62078 0.00000 0.00000 0.00000
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-0.35200 0.12644 0.24306 0.00000 0.00000 0.00000
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-0.62078 0.24306 0.46689 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 -2.10014 -0.08052 -0.23670
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0.00000 0.00000 0.00000 -0.08052 0.01439 0.06385
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0.00000 0.00000 0.00000 -0.23670 0.06385 0.27800
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The PAW descreened D coefficients (US)
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-0.24003 0.24778 0.45725 0.00000 0.00000 0.00000
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0.24778 0.13510 0.24354 0.00000 0.00000 0.00000
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0.45725 0.24354 0.43873 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.93301 0.22370 0.85253
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0.00000 0.00000 0.00000 0.22370 0.03497 0.13330
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0.00000 0.00000 0.00000 0.85253 0.13330 0.50724
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Na-2s2p
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scalar relativistic calculation
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atomic number is 11.00
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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 =1121 r(mesh) = 99.69392 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) -75.9763 -37.9882 -1033.7103
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2 0 2S 1( 2.00) -4.1713 -2.0856 -56.7528
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2 1 2P 1( 6.00) -2.1074 -1.0537 -28.6726
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3 0 3S 1( 1.00) -0.2017 -0.1008 -2.7440
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3 1 3P 1( 0.00) -0.0546 -0.0273 -0.7432
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eps = 3.2E-15 iter = 24
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Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV
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Ekin = 324.931375 Ry, 162.465688 Ha, 4420.916192 eV
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Encl = -780.990201 Ry, -390.495100 Ha, -10625.912072 eV
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Eh = 159.892685 Ry, 79.946343 Ha, 2175.450615 eV
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Exc = -28.608392 Ry, -14.304196 Ha, -389.236970 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1430 <r2> = 0.0276 r(max) = 0.0932
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s(1S/2S) = -0.000442
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s(1S/3S) = -0.000078
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s(2S/2S) = 1.000000 <r> = 0.7854 <r2> = 0.7475 r(max) = 0.6078
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s(2S/3S) = -0.000036
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s(2P/2P) = 1.000000 <r> = 0.8063 <r2> = 0.8497 r(max) = 0.5431
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s(2P/3P) = -0.000017
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s(3S/3S) = 1.000000 <r> = 4.1247 <r2> = 20.1058 r(max) = 3.3271
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s(3P/3P) = 1.000000 <r> = 6.3870 <r2> = 48.9163 r(max) = 4.9018
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.35932
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Computing logarithmic derivative in 2.35932
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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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Na-2s2p
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scalar relativistic calculation
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atomic number is 11.00 valence charge is 9.00
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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 =1121 r(mesh) = 99.69392 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) -4.17125 -4.17125 -0.00001
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1 0 3S 1( 1.00) -0.20168 -0.20168 -0.00000
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2 1 2P 1( 6.00) -2.10740 -2.10739 -0.00001
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2 1 3P 1( 0.00) -0.05463 -0.05463 -0.00000
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eps = 2.7E-16 iter = 4
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Etot = -324.774532 Ry, -162.387266 Ha, -4418.782236 eV
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Etotps = -109.156097 Ry, -54.578049 Ha, -1485.144231 eV
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Ekin = 99.305914 Ry, 49.652957 Ha, 1351.125667 eV
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Encl = -258.732901 Ry, -129.366451 Ha, -3520.240149 eV
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Ehrt = 78.879292 Ry, 39.439646 Ha, 1073.207353 eV
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Ecxc = -28.608402 Ry, -14.304201 Ha, -389.237103 eV
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---------------------- End of pseudopotential test ----------------------
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