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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:39: 6
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 ----------------------------
S
atomic number is 16.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1151 r(mesh) = 99.72449 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) -176.2179 -88.1090 -2397.5665
2 0 2S 1( 2.00) -15.4662 -7.7331 -210.4284
2 1 2P 1( 6.00) -11.5019 -5.7509 -156.4911
3 0 3S 1( 2.00) -1.2600 -0.6300 -17.1434
3 1 3P 1( 4.00) -0.5161 -0.2580 -7.0213
eps = 3.9E-15 iter = 26
Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV
Ekin = 794.794288 Ry, 397.397144 Ha, 10813.726234 eV
Encl = -1893.559443 Ry, -946.779721 Ha, -25763.186427 eV
Eh = 353.694870 Ry, 176.847435 Ha, 4812.263436 eV
Exc = -50.760946 Ry, -25.380473 Ha, -690.637789 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0973 <r2> = 0.0127 r(max) = 0.0641
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.4811 <r2> = 0.2753 r(max) = 0.3877
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4432 <r2> = 0.2455 r(max) = 0.3254
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.7003 <r2> = 3.3654 r(max) = 1.4225
s(3P/3P) = 1.000000 <r> = 2.0716 <r2> = 5.1752 r(max) = 1.6119
------------------------ 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 : 1.70
Wfc 3S rcut= 1.495 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 17.82 Ry
Wfc 3S rcut= 1.495 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 21.98 Ry
Wfc 3P rcut= 1.495 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 28.82 Ry
Wfc 3P rcut= 1.495 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 30.59 Ry
The bmat matrix
3.00194 2.91609 0.00000 0.00000
2.63526 2.57330 0.00000 0.00000
0.00000 0.00000 0.76897 0.79834
0.00000 0.00000 0.76516 0.79627
The bmat + epsilon qq matrix
3.22331 2.83082 0.00000 0.00000
2.83060 2.49773 0.00000 0.00000
0.00000 0.00000 0.78778 0.78387
0.00000 0.00000 0.78382 0.78187
The qq matrix
-0.17569 -0.15503 0.00000 0.00000
-0.15503 -0.13739 0.00000 0.00000
0.00000 0.00000 -0.03645 -0.03617
0.00000 0.00000 -0.03617 -0.03599
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 -0.1757
2 0: 1 0 -0.1552
2 0: 2 0 -0.1374
3 1: 1 0 0.0000 0.0820
3 1: 2 0 0.0000 0.0691
3 1: 3 1 -0.0365 0.0000 -0.0437
4 1: 1 0 0.0000 0.0808
4 1: 2 0 0.0000 0.0682
4 1: 3 1 -0.0362 0.0000 -0.0419
4 1: 4 1 -0.0360 0.0000 -0.0402
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 13.37 Ry
Estimated PAW energy = -65.796183 Ryd
The PAW screened D coefficients
3.22331 2.83075 0.00000 0.00000
2.83075 2.49773 0.00000 0.00000
0.00000 0.00000 0.78778 0.78385
0.00000 0.00000 0.78385 0.78188
The PAW descreened D coefficients (US)
2.03108 1.76792 0.00000 0.00000
1.76792 1.54793 0.00000 0.00000
0.00000 0.00000 0.62005 0.61401
0.00000 0.00000 0.61401 0.61012
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
S
atomic number is 16.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1151 r(mesh) = 99.72449 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) -176.2179 -88.1090 -2397.5665
2 0 2S 1( 2.00) -15.4662 -7.7331 -210.4284
2 1 2P 1( 6.00) -11.5019 -5.7509 -156.4911
3 0 3S 1( 2.00) -1.2600 -0.6300 -17.1434
3 1 3P 1( 4.00) -0.5161 -0.2580 -7.0213
eps = 3.9E-15 iter = 26
Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV
Ekin = 794.794288 Ry, 397.397144 Ha, 10813.726234 eV
Encl = -1893.559443 Ry, -946.779721 Ha, -25763.186427 eV
Eh = 353.694870 Ry, 176.847435 Ha, 4812.263436 eV
Exc = -50.760946 Ry, -25.380473 Ha, -690.637789 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0973 <r2> = 0.0127 r(max) = 0.0641
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.4811 <r2> = 0.2753 r(max) = 0.3877
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4432 <r2> = 0.2455 r(max) = 0.3254
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.7003 <r2> = 3.3654 r(max) = 1.4225
s(3P/3P) = 1.000000 <r> = 2.0716 <r2> = 5.1752 r(max) = 1.6119
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.64244
Computing logarithmic derivative in 1.64244
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
S
atomic number is 16.00 valence charge is 6.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1151 r(mesh) = 99.72449 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) -1.26002 -1.26002 0.00000
2 1 3P 1( 4.00) -0.51605 -0.51605 -0.00000
eps = 1.7E-17 iter = 4
Etot = -795.831230 Ry, -397.915615 Ha, -10827.834546 eV
Etotps = -65.796199 Ry, -32.898100 Ha, -895.202814 eV
Ekin = 26.131511 Ry, 13.065756 Ha, 355.537295 eV
Encl = -57.997243 Ry, -28.998622 Ha, -789.092626 eV
Ehrt = 16.830485 Ry, 8.415243 Ha, 228.990399 eV
Ecxc = -50.760952 Ry, -25.380476 Ha, -690.637882 eV
(Ecc = -2.248953 Ry, -1.124477 Ha, -30.598564 eV)
---------------------- End of pseudopotential test ----------------------
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