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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:30
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 ----------------------------
Cl
atomic number is 17.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1157 r(mesh) = 101.16842 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) -201.4221 -100.7111 -2740.4877
2 0 2S 1( 2.00) -18.4465 -9.2232 -250.9769
2 1 2P 1( 6.00) -14.0802 -7.0401 -191.5712
3 0 3S 1( 2.00) -1.5088 -0.7544 -20.5289
3 1 3P 1( 5.00) -0.6328 -0.3164 -8.6096
eps = 1.3E-15 iter = 29
Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
Ekin = 918.796549 Ry, 459.398275 Ha, 12500.862798 eV
Encl = -2188.691701 Ry, -1094.345850 Ha, -29778.665013 eV
Eh = 405.901827 Ry, 202.950914 Ha, 5522.575218 eV
Exc = -55.933579 Ry, -27.966790 Ha, -761.015049 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0914 <r2> = 0.0112 r(max) = 0.0596
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.4463 <r2> = 0.2367 r(max) = 0.3649
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4076 <r2> = 0.2070 r(max) = 0.3025
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.5418 <r2> = 2.7674 r(max) = 1.2895
s(3P/3P) = 1.000000 <r> = 1.8440 <r2> = 4.1038 r(max) = 1.4252
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.6000
Computing core charge for nlcc:
r > 1.21 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 1.12
Wfc 3S rcut= 1.517 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 18.70 Ry
Wfc 3S rcut= 1.517 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 24.76 Ry
Wfc 3P rcut= 1.517 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 23.76 Ry
Wfc 3P rcut= 1.517 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 27.16 Ry
The bmat matrix
4.38737 3.99506 0.00000 0.00000
3.55286 3.25521 0.00000 0.00000
0.00000 0.00000 1.02172 0.91686
0.00000 0.00000 0.87433 0.78833
The bmat + epsilon qq matrix
4.77892 3.86889 0.00000 0.00000
3.87012 3.15304 0.00000 0.00000
0.00000 0.00000 1.05481 0.90040
0.00000 0.00000 0.90037 0.77533
The qq matrix
-0.25951 -0.21027 0.00000 0.00000
-0.21027 -0.17029 0.00000 0.00000
0.00000 0.00000 -0.05230 -0.04115
0.00000 0.00000 -0.04115 -0.03250
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 -0.2595
2 0: 1 0 -0.2097
2 0: 2 0 -0.1703
3 1: 1 0 0.0000 0.1090
3 1: 2 0 0.0000 0.0821
3 1: 3 1 -0.0523 0.0000 -0.0592
4 1: 1 0 0.0000 0.0889
4 1: 2 0 0.0000 0.0675
4 1: 3 1 -0.0412 0.0000 -0.0449
4 1: 4 1 -0.0325 0.0000 -0.0342
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 10.64 Ry
Estimated PAW energy = -78.948450 Ryd
The PAW screened D coefficients
4.77893 3.86924 0.00000 0.00000
3.86924 3.15303 0.00000 0.00000
0.00000 0.00000 1.05481 0.90039
0.00000 0.00000 0.90039 0.77533
The PAW descreened D coefficients (US)
3.41927 2.75848 0.00000 0.00000
2.75848 2.24326 0.00000 0.00000
0.00000 0.00000 0.89831 0.78661
0.00000 0.00000 0.78661 0.69326
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Cl
atomic number is 17.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1157 r(mesh) = 101.16842 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) -201.4221 -100.7111 -2740.4877
2 0 2S 1( 2.00) -18.4465 -9.2232 -250.9769
2 1 2P 1( 6.00) -14.0802 -7.0401 -191.5712
3 0 3S 1( 2.00) -1.5088 -0.7544 -20.5289
3 1 3P 1( 5.00) -0.6328 -0.3164 -8.6096
eps = 1.3E-15 iter = 29
Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
Ekin = 918.796549 Ry, 459.398275 Ha, 12500.862798 eV
Encl = -2188.691701 Ry, -1094.345850 Ha, -29778.665013 eV
Eh = 405.901827 Ry, 202.950914 Ha, 5522.575218 eV
Exc = -55.933579 Ry, -27.966790 Ha, -761.015049 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0914 <r2> = 0.0112 r(max) = 0.0596
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.4463 <r2> = 0.2367 r(max) = 0.3649
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4076 <r2> = 0.2070 r(max) = 0.3025
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.5418 <r2> = 2.7674 r(max) = 1.2895
s(3P/3P) = 1.000000 <r> = 1.8440 <r2> = 4.1038 r(max) = 1.4252
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.84146
Computing logarithmic derivative in 1.84146
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
Cl
atomic number is 17.00 valence charge is 7.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1157 r(mesh) = 101.16842 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -1.50885 -1.50885 0.00000
2 1 3P 1( 5.00) -0.63279 -0.63279 -0.00000
eps = 2.2E-17 iter = 4
Etot = -919.926903 Ry, -459.963452 Ha, -12516.242046 eV
Etotps = -78.948466 Ry, -39.474233 Ha, -1074.148501 eV
Ekin = 37.887667 Ry, 18.943834 Ha, 515.487931 eV
Encl = -86.282586 Ry, -43.141293 Ha, -1173.934280 eV
Ehrt = 25.380037 Ry, 12.690018 Ha, 345.312959 eV
Ecxc = -55.933584 Ry, -27.966792 Ha, -761.015112 eV
(Ecc = -1.341721 Ry, -0.670861 Ha, -18.255043 eV)
---------------------- End of pseudopotential test ----------------------
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