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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:55
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 ----------------------------
N
scalar relativistic calculation
atomic number is 7.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203
2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828
2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900
eps = 9.4E-15 iter = 22
Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV
Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV
Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV
Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.2297 <r2> = 0.0714 r(max) = 0.1483
s(1S/2S) = -0.000163
s(2S/2S) = 1.000000 <r> = 1.3197 <r2> = 2.1153 r(max) = 1.0167
s(2P/2P) = 1.000000 <r> = 1.4841 <r2> = 2.9193 r(max) = 0.9793
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.1000
Computing core charge for nlcc:
r > 0.80 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 0.20
Wfc 2S rcut= 1.004 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 28.14 Ry
Wfc 2S rcut= 1.004 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 32.23 Ry
Wfc 2P rcut= 1.004 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 36.25 Ry
Wfc 2P rcut= 1.004 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 38.64 Ry
The bmat matrix
2.23487 2.16959 0.00000 0.00000
1.99033 1.93852 0.00000 0.00000
0.00000 0.00000 -0.22878 -0.23362
0.00000 0.00000 -0.17856 -0.18365
The bmat + epsilon qq matrix
2.42795 2.16325 0.00000 0.00000
2.16333 1.93283 0.00000 0.00000
0.00000 0.00000 -0.28370 -0.22880
0.00000 0.00000 -0.22877 -0.17925
The qq matrix
-0.14137 -0.12666 0.00000 0.00000
-0.12666 -0.11375 0.00000 0.00000
0.00000 0.00000 0.10540 0.09636
0.00000 0.00000 0.09636 0.08790
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 -0.1414
2 0: 1 0 -0.1267
2 0: 2 0 -0.1137
3 1: 1 0 0.0000 0.0034
3 1: 2 0 0.0000 0.0021
3 1: 3 1 0.1054 0.0000 0.0384
4 1: 1 0 0.0000 0.0005
4 1: 2 0 0.0000 -0.0002
4 1: 3 1 0.0964 0.0000 0.0352
4 1: 4 1 0.0879 0.0000 0.0321
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 54.04 Ry
Estimated PAW energy = -27.607630 Ryd
The PAW screened D coefficients
2.42795 2.16335 0.00000 0.00000
2.16335 1.93283 0.00000 0.00000
0.00000 0.00000 -0.28370 -0.22877
0.00000 0.00000 -0.22877 -0.17925
The PAW descreened D coefficients (US)
0.90894 0.80451 0.00000 0.00000
0.80451 0.71446 0.00000 0.00000
0.00000 0.00000 0.97262 0.91994
0.00000 0.00000 0.91994 0.86868
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
N
scalar relativistic calculation
atomic number is 7.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1085 r(mesh) = 99.89202 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -28.2764 -14.1382 -384.7203
2 0 2S 1( 2.00) -1.3658 -0.6829 -18.5828
2 1 2P 1( 3.00) -0.5211 -0.2606 -7.0900
eps = 9.4E-15 iter = 22
Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
Ekin = 108.686311 Ry, 54.343155 Ha, 1478.752459 eV
Encl = -256.222490 Ry, -128.111245 Ha, -3486.084266 eV
Eh = 51.762924 Ry, 25.881462 Ha, 704.270395 eV
Exc = -13.133198 Ry, -6.566599 Ha, -178.686242 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.2297 <r2> = 0.0714 r(max) = 0.1483
s(1S/2S) = -0.000163
s(2S/2S) = 1.000000 <r> = 1.3197 <r2> = 2.1153 r(max) = 1.0167
s(2P/2P) = 1.000000 <r> = 1.4841 <r2> = 2.9193 r(max) = 0.9793
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.50736
Computing logarithmic derivative in 1.50736
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
N
scalar relativistic calculation
atomic number is 7.00 valence charge is 5.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1085 r(mesh) = 99.89202 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) -1.36581 -1.36582 0.00001
2 1 2P 1( 3.00) -0.52110 -0.52111 0.00000
eps = 2.8E-17 iter = 4
Etot = -108.906453 Ry, -54.453227 Ha, -1481.747655 eV
Etotps = -27.607652 Ry, -13.803826 Ha, -375.621209 eV
Ekin = 20.451120 Ry, 10.225560 Ha, 278.251640 eV
Encl = -51.263365 Ry, -25.631682 Ha, -697.473548 eV
Ehrt = 16.337786 Ry, 8.168893 Ha, 222.286890 eV
Ecxc = -13.133194 Ry, -6.566597 Ha, -178.686191 eV
(Ecc = -0.222857 Ry, -0.111429 Ha, -3.032129 eV)
---------------------- End of pseudopotential test ----------------------
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