mirror of https://gitlab.com/QEF/q-e.git
283 lines
12 KiB
Plaintext
283 lines
12 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:59
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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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Pd
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scalar relativistic calculation
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atomic number is 46.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1235 r(mesh) = 99.12271 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) -1776.1961 -888.0981 -24166.3773
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2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674
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2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069
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3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610
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3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663
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4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312
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4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986
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3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047
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5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218
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4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476
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5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132
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eps = 2.4E-15 iter = 29
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Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
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Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV
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Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV
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Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV
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Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0319 <r2> = 0.0014 r(max) = 0.0207
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s(1S/2S) = -0.011012
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s(1S/3S) = -0.004533
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s(1S/4S) = -0.001930
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s(1S/5S) = -0.000460
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s(2S/2S) = 1.000000 <r> = 0.1383 <r2> = 0.0226 r(max) = 0.1175
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s(2S/3S) = -0.002760
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s(2S/4S) = -0.001135
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s(2S/5S) = -0.000269
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s(2P/2P) = 1.000000 <r> = 0.1206 <r2> = 0.0178 r(max) = 0.0938
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s(2P/3P) = -0.002255
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s(2P/4P) = -0.000848
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s(2P/5P) = -0.000104
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s(3S/3S) = 1.000000 <r> = 0.3793 <r2> = 0.1646 r(max) = 0.3401
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s(3S/4S) = -0.000745
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s(3S/5S) = -0.000173
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s(3P/3P) = 1.000000 <r> = 0.3787 <r2> = 0.1666 r(max) = 0.3358
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s(3P/4P) = -0.000612
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s(3P/5P) = -0.000074
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s(4S/4S) = 1.000000 <r> = 0.9469 <r2> = 1.0171 r(max) = 0.8469
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s(4S/5S) = -0.000102
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s(4P/4P) = 1.000000 <r> = 1.0444 <r2> = 1.2533 r(max) = 0.9129
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s(4P/5P) = -0.000043
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s(3D/3D) = 1.000000 <r> = 0.3576 <r2> = 0.1526 r(max) = 0.2819
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s(3D/4D) = -0.000337
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s(5S/5S) = 1.000000 <r> = 3.4552 <r2> = 14.0373 r(max) = 2.6748
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s(4D/4D) = 1.000000 <r> = 1.5904 <r2> = 3.2563 r(max) = 1.1012
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s(5P/5P) = 1.000000 <r> = 6.4148 <r2> = 52.0942 r(max) = 4.5216
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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 = 2.4500
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Computing core charge for nlcc:
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r > 1.82 : true rho core
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r < 1.82 : rho core = a sin(br)/r a= 1.48 b= 1.52
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Integrated core pseudo-charge : 2.14
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Wfc 4D rcut= 2.006 Using Troullier-Martins method
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Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 19.61 Ry
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Wfc 4D rcut= 2.006 Using Troullier-Martins method
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Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 33.69 Ry
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Wfc 5S rcut= 2.006 Using Troullier-Martins method
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Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.19 Ry
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Wfc 5S rcut= 2.006 Using Troullier-Martins method
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Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.73 Ry
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Wfc 5P rcut= 2.006 Using Troullier-Martins method
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Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 10.53 Ry
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Wfc 5P rcut= 2.006 Using Troullier-Martins method
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Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 11.82 Ry
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The bmat matrix
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-1.60155 -1.65196 0.00000 0.00000 0.00000 0.00000
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-1.52590 -2.28361 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.07690 -0.08697 0.00000 0.00000
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0.00000 0.00000 -0.11477 -0.12989 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00064 0.00386
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0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00585
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The bmat + epsilon qq matrix
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-1.74108 -1.75165 0.00000 0.00000 0.00000 0.00000
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-1.46000 -2.29645 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.06549 -0.09755 0.00000 0.00000
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0.00000 0.00000 -0.09755 -0.14587 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00065 -0.00368
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0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05319
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The qq matrix
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0.46902 -0.22152 0.00000 0.00000 0.00000 0.00000
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-0.22152 -0.02852 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.04675 -0.07056 0.00000 0.00000
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0.00000 0.00000 -0.07056 -0.10649 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00754
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0.00000 0.00000 0.00000 0.00000 -0.00754 -0.04735
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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 2: 1 2 0.4690 0.0000 0.5666 0.0000 0.9358
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2 2: 1 2 0.1685 0.0000 0.1107 0.0000 0.0369
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2 2: 2 2 -0.0285 0.0000 -0.1241 0.0000 -0.3014
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3 0: 1 2 0.0000 0.0000 0.1149
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3 0: 2 2 0.0000 0.0000 0.2196
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3 0: 3 0 -0.0467
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4 0: 1 2 0.0000 0.0000 0.1588
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4 0: 2 2 0.0000 0.0000 0.3181
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4 0: 3 0 -0.0706
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4 0: 4 0 -0.1065
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5 1: 1 2 0.0000 -0.0721 0.0000 -0.0964
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5 1: 2 2 0.0000 -0.0741 0.0000 -0.1173
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5 1: 3 0 0.0000 0.0239
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5 1: 4 0 0.0000 0.0355
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5 1: 5 1 -0.0005 0.0000 -0.0142
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6 1: 1 2 0.0000 -0.2411 0.0000 -0.3087
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6 1: 2 2 0.0000 -0.2808 0.0000 -0.4454
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6 1: 3 0 0.0000 0.1008
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6 1: 4 0 0.0000 0.1494
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6 1: 5 1 -0.0074 0.0000 -0.0588
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6 1: 6 1 -0.0473 0.0000 -0.2397
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 18.73 Ry
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Estimated PAW energy = -330.870469 Ryd
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The PAW screened D coefficients
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-1.74108 -1.57604 0.00000 0.00000 0.00000 0.00000
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-1.57604 -2.29645 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.06549 -0.09754 0.00000 0.00000
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0.00000 0.00000 -0.09754 -0.14587 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00065 -0.00349
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0.00000 0.00000 0.00000 0.00000 -0.00349 -0.05320
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The PAW descreened D coefficients (US)
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-2.03959 -1.75104 0.00000 0.00000 0.00000 0.00000
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-1.75104 -2.31429 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.08325 -0.11879 0.00000 0.00000
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0.00000 0.00000 -0.11879 -0.17008 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.01130 -0.04430
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0.00000 0.00000 0.00000 0.00000 -0.04430 -0.19094
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Pd
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scalar relativistic calculation
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atomic number is 46.00
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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 =1235 r(mesh) = 99.12271 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) -1776.1961 -888.0981 -24166.3773
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2 0 2S 1( 2.00) -259.3229 -129.6614 -3528.2674
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2 1 2P 1( 6.00) -232.4914 -116.2457 -3163.2069
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3 0 3S 1( 2.00) -46.7496 -23.3748 -636.0610
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3 1 3P 1( 6.00) -37.9302 -18.9651 -516.0663
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4 0 4S 1( 2.00) -6.2717 -3.1359 -85.3312
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4 1 4P 1( 6.00) -3.7630 -1.8815 -51.1986
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3 2 3D 1(10.00) -23.9242 -11.9621 -325.5047
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5 0 5S 1( 0.00) -0.2441 -0.1221 -3.3218
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4 2 4D 1(10.00) -0.2975 -0.1487 -4.0476
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5 1 5P 1( 0.00) -0.0230 -0.0115 -0.3132
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eps = 2.4E-15 iter = 29
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Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
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Ekin = 10467.765637 Ry, 5233.882818 Ha, 142421.194451 eV
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Encl = -24386.667199 Ry, -12193.333600 Ha, -331797.481116 eV
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Eh = 4114.946397 Ry, 2057.473198 Ha, 55986.692986 eV
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Exc = -287.833047 Ry, -143.916523 Ha, -3916.167764 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0319 <r2> = 0.0014 r(max) = 0.0207
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s(1S/2S) = -0.011012
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s(1S/3S) = -0.004533
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s(1S/4S) = -0.001930
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s(1S/5S) = -0.000460
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s(2S/2S) = 1.000000 <r> = 0.1383 <r2> = 0.0226 r(max) = 0.1175
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s(2S/3S) = -0.002760
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s(2S/4S) = -0.001135
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s(2S/5S) = -0.000269
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s(2P/2P) = 1.000000 <r> = 0.1206 <r2> = 0.0178 r(max) = 0.0938
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s(2P/3P) = -0.002255
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s(2P/4P) = -0.000848
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s(2P/5P) = -0.000104
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s(3S/3S) = 1.000000 <r> = 0.3793 <r2> = 0.1646 r(max) = 0.3401
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s(3S/4S) = -0.000745
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s(3S/5S) = -0.000173
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s(3P/3P) = 1.000000 <r> = 0.3787 <r2> = 0.1666 r(max) = 0.3358
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s(3P/4P) = -0.000612
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s(3P/5P) = -0.000074
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s(4S/4S) = 1.000000 <r> = 0.9469 <r2> = 1.0171 r(max) = 0.8469
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s(4S/5S) = -0.000102
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s(4P/4P) = 1.000000 <r> = 1.0444 <r2> = 1.2533 r(max) = 0.9129
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s(4P/5P) = -0.000043
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s(3D/3D) = 1.000000 <r> = 0.3576 <r2> = 0.1526 r(max) = 0.2819
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s(3D/4D) = -0.000337
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s(5S/5S) = 1.000000 <r> = 3.4552 <r2> = 14.0373 r(max) = 2.6748
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s(4D/4D) = 1.000000 <r> = 1.5904 <r2> = 3.2563 r(max) = 1.1012
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s(5P/5P) = 1.000000 <r> = 6.4148 <r2> = 52.0942 r(max) = 4.5216
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.65814
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Computing logarithmic derivative in 2.65814
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Computing the partial wave expansion
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---------------------- Testing the pseudopotential ----------------------
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Pd
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scalar relativistic calculation
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atomic number is 46.00 valence charge is 10.00
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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 =1235 r(mesh) = 99.12271 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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3 2 4D 1(10.00) -0.29749 -0.29749 0.00000
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1 0 5S 1( 0.00) -0.24415 -0.24415 0.00000
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2 1 5P 1( 0.00) -0.02302 -0.02302 0.00000
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eps = 7.1E-17 iter = 4
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Etot = -10091.788212 Ry, -5045.894106 Ha, -137305.761443 eV
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Etotps = -330.870472 Ry, -165.435236 Ha, -4501.721705 eV
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Ekin = 128.414865 Ry, 64.207432 Ha, 1747.173088 eV
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Encl = -229.804065 Ry, -114.902033 Ha, -3126.643315 eV
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Ehrt = 58.351773 Ry, 29.175887 Ha, 793.916249 eV
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Ecxc = -287.833044 Ry, -143.916522 Ha, -3916.167727 eV
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(Ecc = -1.587027 Ry, -0.793514 Ha, -21.592603 eV)
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---------------------- End of pseudopotential test ----------------------
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