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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
--------------------------- All-electron run ----------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
eps = 3.0E-15 iter = 35
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV
Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.3000
Computing core charge for nlcc:
r > 1.10 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 0.01
Wfc 2S rcut= 0.996 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.90 Ry
Wfc 2S rcut= 0.996 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.75 Ry
Wfc 2P rcut= 0.996 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.37 Ry
Wfc 2P rcut= 0.996 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.78 Ry
The bmat matrix
2.23242 1.96555 0.00000 0.00000
1.73677 1.53856 0.00000 0.00000
0.00000 0.00000 -0.42165 -0.39031
0.00000 0.00000 -0.26673 -0.25338
The bmat + epsilon qq matrix
2.51281 1.95922 0.00000 0.00000
1.95921 1.53350 0.00000 0.00000
0.00000 0.00000 -0.56805 -0.38166
0.00000 0.00000 -0.38166 -0.24659
The qq matrix
-0.15952 -0.12655 0.00000 0.00000
-0.12655 -0.10105 0.00000 0.00000
0.00000 0.00000 0.22039 0.17303
0.00000 0.00000 0.17303 0.13577
multipoles (all-electron charge) - (pseudo charge)
ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
1 0: 1 0 -0.1595
2 0: 1 0 -0.1266
2 0: 2 0 -0.1010
3 1: 1 0 0.0000 -0.0480
3 1: 2 0 0.0000 -0.0359
3 1: 3 1 0.2204 0.0000 0.0895
4 1: 1 0 0.0000 -0.0394
4 1: 2 0 0.0000 -0.0293
4 1: 3 1 0.1730 0.0000 0.0691
4 1: 4 1 0.1358 0.0000 0.0532
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 31.72 Ry
Estimated PAW energy = -41.130257 Ryd
The PAW screened D coefficients
2.51281 1.95922 0.00000 0.00000
1.95922 1.53350 0.00000 0.00000
0.00000 0.00000 -0.56805 -0.38166
0.00000 0.00000 -0.38166 -0.24659
The PAW descreened D coefficients (US)
1.38566 1.07456 0.00000 0.00000
1.07456 0.83347 0.00000 0.00000
0.00000 0.00000 1.29222 1.07704
0.00000 0.00000 1.07704 0.89643
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
O
atomic number is 8.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
eps = 3.0E-15 iter = 35
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624454 eV
Encl = -355.645040 Ry, -177.822520 Ha, -4838.796850 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.780208 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.65174
Computing logarithmic derivative in 1.65174
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
O
atomic number is 8.00 valence charge is 6.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 2S 1( 2.00) -1.75770 -1.75770 0.00000
2 1 2P 1( 4.00) -0.66426 -0.66426 -0.00000
eps = 8.6E-15 iter = 3
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370725 eV
Etotps = -41.130250 Ry, -20.565125 Ha, -559.605517 eV
Ekin = 33.158249 Ry, 16.579125 Ha, 451.140926 eV
Encl = -85.097619 Ry, -42.548810 Ha, -1157.811989 eV
Ehrt = 27.344736 Ry, 13.672368 Ha, 372.044053 eV
Ecxc = -16.535617 Ry, -8.267808 Ha, -224.978507 eV
(Ecc = -0.002996 Ry, -0.001498 Ha, -0.040767 eV)
---------------------- End of pseudopotential test ----------------------
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