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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:39: 3
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 ----------------------------
P
atomic number is 15.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1147 r(mesh) = 101.18493 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) -152.7160 -76.3580 -2077.8063
2 0 2S 1( 2.00) -12.7198 -6.3599 -173.0613
2 1 2P 1( 6.00) -9.1512 -4.5756 -124.5079
3 0 3S 1( 2.00) -1.0213 -0.5106 -13.8952
3 1 3P 1( 3.00) -0.4055 -0.2028 -5.5176
eps = 2.2E-15 iter = 26
Etot = -682.095449 Ry, -341.047724 Ha, -9280.380544 eV
Ekin = 681.146897 Ry, 340.573449 Ha, 9267.474844 eV
Encl = -1623.813634 Ry, -811.906817 Ha, -22093.108053 eV
Eh = 306.420217 Ry, 153.210108 Ha, 4169.059070 eV
Exc = -45.848929 Ry, -22.924465 Ha, -623.806405 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1040 <r2> = 0.0145 r(max) = 0.0684
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.5217 <r2> = 0.3244 r(max) = 0.4187
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4858 <r2> = 0.2963 r(max) = 0.3559
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.9015 <r2> = 4.2098 r(max) = 1.5753
s(3P/3P) = 1.000000 <r> = 2.3723 <r2> = 6.7831 r(max) = 1.8302
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.5500
Computing core charge for nlcc:
r > 1.21 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 2.45
Wfc 3S rcut= 1.517 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 17.51 Ry
Wfc 3S rcut= 1.517 Using Troullier-Martins method
Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 21.29 Ry
Wfc 3P rcut= 1.517 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.595 Estimated cut-off energy= 28.73 Ry
Wfc 3P rcut= 1.517 Using Troullier-Martins method
Wfc-us 3P rcutus= 1.595 Estimated cut-off energy= 31.10 Ry
The bmat matrix
1.70607 1.91496 0.00000 0.00000
1.74492 1.97324 0.00000 0.00000
0.00000 0.00000 0.47714 0.61699
0.00000 0.00000 0.59133 0.76925
The bmat + epsilon qq matrix
1.78701 1.83113 0.00000 0.00000
1.83053 1.88416 0.00000 0.00000
0.00000 0.00000 0.48245 0.59896
0.00000 0.00000 0.59864 0.74450
The qq matrix
-0.07926 -0.08383 0.00000 0.00000
-0.08383 -0.08908 0.00000 0.00000
0.00000 0.00000 -0.01311 -0.01803
0.00000 0.00000 -0.01803 -0.02474
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 -0.0793
2 0: 1 0 -0.0841
2 0: 2 0 -0.0891
3 1: 1 0 0.0000 0.0449
3 1: 2 0 0.0000 0.0446
3 1: 3 1 -0.0131 0.0000 -0.0268
4 1: 1 0 0.0000 0.0558
4 1: 2 0 0.0000 0.0554
4 1: 3 1 -0.0183 0.0000 -0.0319
4 1: 4 1 -0.0247 0.0000 -0.0380
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 13.65 Ry
Estimated PAW energy = -54.990734 Ryd
The PAW screened D coefficients
1.78701 1.83083 0.00000 0.00000
1.83083 1.88416 0.00000 0.00000
0.00000 0.00000 0.48245 0.59873
0.00000 0.00000 0.59873 0.74451
The PAW descreened D coefficients (US)
1.29881 1.29436 0.00000 0.00000
1.29436 1.29918 0.00000 0.00000
0.00000 0.00000 0.46380 0.55186
0.00000 0.00000 0.55186 0.66068
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
P
atomic number is 15.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1147 r(mesh) = 101.18493 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) -152.7160 -76.3580 -2077.8063
2 0 2S 1( 2.00) -12.7198 -6.3599 -173.0613
2 1 2P 1( 6.00) -9.1512 -4.5756 -124.5079
3 0 3S 1( 2.00) -1.0213 -0.5106 -13.8952
3 1 3P 1( 3.00) -0.4055 -0.2028 -5.5176
eps = 2.2E-15 iter = 26
Etot = -682.095449 Ry, -341.047724 Ha, -9280.380544 eV
Ekin = 681.146897 Ry, 340.573449 Ha, 9267.474844 eV
Encl = -1623.813634 Ry, -811.906817 Ha, -22093.108053 eV
Eh = 306.420217 Ry, 153.210108 Ha, 4169.059070 eV
Exc = -45.848929 Ry, -22.924465 Ha, -623.806405 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1040 <r2> = 0.0145 r(max) = 0.0684
s(1S/2S) = -0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.5217 <r2> = 0.3244 r(max) = 0.4187
s(2S/3S) = -0.000000
s(2P/2P) = 1.000000 <r> = 0.4858 <r2> = 0.2963 r(max) = 0.3559
s(2P/3P) = -0.000000
s(3S/3S) = 1.000000 <r> = 1.9015 <r2> = 4.2098 r(max) = 1.5753
s(3P/3P) = 1.000000 <r> = 2.3723 <r2> = 6.7831 r(max) = 1.8302
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.84176
Computing logarithmic derivative in 1.84176
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
P
atomic number is 15.00 valence charge is 5.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1147 r(mesh) = 101.18493 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) -1.02128 -1.02128 0.00000
2 1 3P 1( 3.00) -0.40553 -0.40553 -0.00000
eps = 1.5E-17 iter = 4
Etot = -682.095449 Ry, -341.047724 Ha, -9280.380544 eV
Etotps = -54.990741 Ry, -27.495370 Ha, -748.187078 eV
Ekin = 17.043674 Ry, 8.521837 Ha, 231.890977 eV
Encl = -36.614617 Ry, -18.307308 Ha, -498.167196 eV
Ehrt = 10.429135 Ry, 5.214568 Ha, 141.895600 eV
Ecxc = -45.848933 Ry, -22.924467 Ha, -623.806458 eV
(Ecc = -3.489237 Ry, -1.744619 Ha, -47.473487 eV)
---------------------- End of pseudopotential test ----------------------
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