mirror of https://gitlab.com/QEF/q-e.git
254 lines
11 KiB
Plaintext
254 lines
11 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:32
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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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Cu
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scalar relativistic calculation
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atomic number is 29.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1199 r(mesh) = 100.25372 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) -650.5490 -325.2745 -8851.1686
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2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742
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2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767
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3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035
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3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435
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4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095
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3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382
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4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969
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eps = 1.2E-15 iter = 24
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Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
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Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV
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Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV
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Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV
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Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0521 <r2> = 0.0037 r(max) = 0.0341
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s(1S/2S) = -0.004028
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s(1S/3S) = -0.001489
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s(1S/4S) = -0.000324
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s(2S/2S) = 1.000000 <r> = 0.2352 <r2> = 0.0653 r(max) = 0.1960
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s(2S/3S) = -0.000863
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s(2S/4S) = -0.000184
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s(2P/2P) = 1.000000 <r> = 0.2064 <r2> = 0.0523 r(max) = 0.1585
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s(2P/3P) = -0.000685
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s(2P/4P) = -0.000077
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s(3S/3S) = 1.000000 <r> = 0.7119 <r2> = 0.5863 r(max) = 0.6112
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s(3S/4S) = -0.000107
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s(3P/3P) = 1.000000 <r> = 0.7494 <r2> = 0.6650 r(max) = 0.6189
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s(3P/4P) = -0.000047
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s(4S/4S) = 1.000000 <r> = 2.9361 <r2> = 10.2154 r(max) = 2.2710
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s(3D/3D) = 1.000000 <r> = 1.0474 <r2> = 1.5758 r(max) = 0.6036
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s(4P/4P) = 1.000000 <r> = 5.1793 <r2> = 33.4230 r(max) = 3.6517
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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 = 2.2000
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Computing core charge for nlcc:
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r > 1.60 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 3.22
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Wfc 3D rcut= 1.979 Using Troullier-Martins method
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Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 27.19 Ry
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Wfc 3D rcut= 1.979 Using Troullier-Martins method
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Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 47.22 Ry
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Wfc 4S rcut= 1.979 Using Troullier-Martins method
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Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.02 Ry
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Wfc 4S rcut= 1.979 Using Troullier-Martins method
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Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.82 Ry
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Wfc 4P rcut= 1.979 Using Troullier-Martins method
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Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 13.47 Ry
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Wfc 4P rcut= 1.979 Using Troullier-Martins method
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Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 14.19 Ry
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The bmat matrix
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-1.14188 -1.25381 0.00000 0.00000 0.00000 0.00000
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-1.09371 -1.86178 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.00838 0.01845 0.00000 0.00000
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0.00000 0.00000 -0.01341 0.01665 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00239 -0.00198
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0.00000 0.00000 0.00000 0.00000 -0.01004 -0.01441
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The bmat + epsilon qq matrix
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-1.39782 -1.29008 0.00000 0.00000 0.00000 0.00000
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-1.00418 -1.84865 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00911 0.00662 0.00000 0.00000
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0.00000 0.00000 0.00663 0.00309 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00927
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0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319
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The qq matrix
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0.69115 -0.24177 0.00000 0.00000 0.00000 0.00000
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-0.24177 0.08754 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.05164 -0.05914 0.00000 0.00000
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0.00000 0.00000 -0.05914 -0.06778 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00568 -0.01459
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0.00000 0.00000 0.00000 0.00000 -0.01459 -0.03755
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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 0.6911 0.0000 0.4178 0.0000 0.4104
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2 2: 1 2 0.3076 0.0000 0.1114 0.0000 0.0299
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2 2: 2 2 0.0875 0.0000 -0.0283 0.0000 -0.0908
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3 0: 1 2 0.0000 0.0000 0.0365
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3 0: 2 2 0.0000 0.0000 0.1230
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3 0: 3 0 -0.0516
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4 0: 1 2 0.0000 0.0000 0.0367
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4 0: 2 2 0.0000 0.0000 0.1354
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4 0: 3 0 -0.0592
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4 0: 4 0 -0.0678
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5 1: 1 2 0.0000 -0.0455 0.0000 -0.0307
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5 1: 2 2 0.0000 -0.0568 0.0000 -0.0613
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5 1: 3 0 0.0000 0.0273
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5 1: 4 0 0.0000 0.0305
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5 1: 5 1 -0.0057 0.0000 -0.0176
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6 1: 1 2 0.0000 -0.1008 0.0000 -0.0642
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6 1: 2 2 0.0000 -0.1352 0.0000 -0.1463
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6 1: 3 0 0.0000 0.0665
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6 1: 4 0 0.0000 0.0743
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6 1: 5 1 -0.0146 0.0000 -0.0422
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6 1: 6 1 -0.0376 0.0000 -0.1010
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 24.72 Ry
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Estimated PAW energy = -212.944286 Ryd
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The PAW screened D coefficients
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-1.39781 -1.20760 0.00000 0.00000 0.00000 0.00000
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-1.20760 -1.84865 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00911 0.00664 0.00000 0.00000
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0.00000 0.00000 0.00664 0.00309 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00929
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0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319
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The PAW descreened D coefficients (US)
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-4.45332 -3.04127 0.00000 0.00000 0.00000 0.00000
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-3.04127 -2.89232 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 -0.15585 -0.16958 0.00000 0.00000
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0.00000 0.00000 -0.16958 -0.18502 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 -0.05747 -0.13793
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0.00000 0.00000 0.00000 0.00000 -0.13793 -0.33225
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------------------- End of pseudopotential generation -------------------
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--------------------------- All-electron run ----------------------------
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Cu
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scalar relativistic calculation
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atomic number is 29.00
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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 =1199 r(mesh) = 100.25372 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) -650.5490 -325.2745 -8851.1686
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2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742
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2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767
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3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035
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3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435
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4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095
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3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382
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4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969
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eps = 1.2E-15 iter = 24
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Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
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Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV
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Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV
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Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV
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Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0521 <r2> = 0.0037 r(max) = 0.0341
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s(1S/2S) = -0.004028
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s(1S/3S) = -0.001489
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s(1S/4S) = -0.000324
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s(2S/2S) = 1.000000 <r> = 0.2352 <r2> = 0.0653 r(max) = 0.1960
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s(2S/3S) = -0.000863
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s(2S/4S) = -0.000184
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s(2P/2P) = 1.000000 <r> = 0.2064 <r2> = 0.0523 r(max) = 0.1585
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s(2P/3P) = -0.000685
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s(2P/4P) = -0.000077
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s(3S/3S) = 1.000000 <r> = 0.7119 <r2> = 0.5863 r(max) = 0.6112
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s(3S/4S) = -0.000107
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s(3P/3P) = 1.000000 <r> = 0.7494 <r2> = 0.6650 r(max) = 0.6189
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s(3P/4P) = -0.000047
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s(4S/4S) = 1.000000 <r> = 2.9361 <r2> = 10.2154 r(max) = 2.2710
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s(3D/3D) = 1.000000 <r> = 1.0474 <r2> = 1.5758 r(max) = 0.6036
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s(4P/4P) = 1.000000 <r> = 5.1793 <r2> = 33.4230 r(max) = 3.6517
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------------------------ End of All-electron run ------------------------
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Computing logarithmic derivative in 2.65508
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Computing logarithmic derivative in 2.65508
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Computing the partial wave expansion
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---------------------- Testing the pseudopotential ----------------------
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Cu
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scalar relativistic calculation
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atomic number is 29.00 valence charge 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 =1199 r(mesh) = 100.25372 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 3D 1(10.00) -0.37030 -0.37032 0.00002
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1 0 4S 1( 1.00) -0.33880 -0.33881 0.00001
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2 1 4P 1( 0.00) -0.05122 -0.05125 0.00002
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eps = 1.2E-15 iter = 6
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Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
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Etotps = -212.944289 Ry, -106.472144 Ha, -2897.254391 eV
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Ekin = 187.494610 Ry, 93.747305 Ha, 2550.993906 eV
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Encl = -365.861096 Ry, -182.930548 Ha, -4977.793367 eV
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Ehrt = 100.492756 Ry, 50.246378 Ha, 1367.273483 eV
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Ecxc = -135.070559 Ry, -67.535279 Ha, -1837.728412 eV
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(Ecc = -3.851815 Ry, -1.925907 Ha, -52.406606 eV)
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---------------------- End of pseudopotential test ----------------------
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