mirror of https://gitlab.com/QEF/q-e.git
186 lines
7.2 KiB
Plaintext
186 lines
7.2 KiB
Plaintext
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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:56
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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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O
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atomic number is 8.00
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dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =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 = 3.0E-15 iter = 35
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
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Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV
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Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV
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Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 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 PAW atomic setup --------------------
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Generating local pot.: lloc=2, matching radius rcloc = 1.3000
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Computing core charge for nlcc:
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r > 1.10 : true rho core
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Core charge pseudized with two Bessel functions
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Integrated core pseudo-charge : 0.01
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Wfc 2S rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.90 Ry
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Wfc 2S rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.75 Ry
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Wfc 2P rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.37 Ry
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Wfc 2P rcut= 0.996 Using Troullier-Martins method
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Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.78 Ry
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The bmat matrix
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2.23242 1.96555 0.00000 0.00000
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1.73677 1.53856 0.00000 0.00000
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0.00000 0.00000 -0.42165 -0.39031
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0.00000 0.00000 -0.26673 -0.25338
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The bmat + epsilon qq matrix
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2.51281 1.95922 0.00000 0.00000
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1.95921 1.53350 0.00000 0.00000
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0.00000 0.00000 -0.56805 -0.38166
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0.00000 0.00000 -0.38166 -0.24659
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The qq matrix
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-0.15952 -0.12655 0.00000 0.00000
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-0.12655 -0.10105 0.00000 0.00000
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0.00000 0.00000 0.22039 0.17303
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0.00000 0.00000 0.17303 0.13577
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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 -0.1595
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2 0: 1 0 -0.1266
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2 0: 2 0 -0.1010
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3 1: 1 0 0.0000 -0.0480
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3 1: 2 0 0.0000 -0.0359
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3 1: 3 1 0.2204 0.0000 0.0895
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4 1: 1 0 0.0000 -0.0394
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4 1: 2 0 0.0000 -0.0293
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4 1: 3 1 0.1730 0.0000 0.0691
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4 1: 4 1 0.1358 0.0000 0.0532
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Required augmentation: BESSEL
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Suggested rho cutoff for augmentation: 31.72 Ry
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Estimated PAW energy = -41.130257 Ryd
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The PAW screened D coefficients
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2.51281 1.95922 0.00000 0.00000
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1.95922 1.53350 0.00000 0.00000
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0.00000 0.00000 -0.56805 -0.38166
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0.00000 0.00000 -0.38166 -0.24659
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The PAW descreened D coefficients (US)
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1.38566 1.07456 0.00000 0.00000
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1.07456 0.83347 0.00000 0.00000
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0.00000 0.00000 1.29222 1.07704
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0.00000 0.00000 1.07704 0.89643
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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 = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 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 = 3.0E-15 iter = 35
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
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Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV
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Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV
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Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 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 1.65174
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Computing logarithmic derivative in 1.65174
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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 = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 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 = 8.6E-15 iter = 3
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Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
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Etotps = -41.130250 Ry, -20.565125 Ha, -559.605517 eV
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Ekin = 33.158249 Ry, 16.579125 Ha, 451.140926 eV
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Encl = -85.097619 Ry, -42.548810 Ha, -1157.811989 eV
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Ehrt = 27.344736 Ry, 13.672368 Ha, 372.044053 eV
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Ecxc = -16.535617 Ry, -8.267808 Ha, -224.978507 eV
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(Ecc = -0.002996 Ry, -0.001498 Ha, -0.040767 eV)
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---------------------- End of pseudopotential test ----------------------
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