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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:49
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 ----------------------------
Li-1s
atomic number is 3.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1017 r(mesh) = 99.62247 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) -3.8109 -1.9055 -51.8501
2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
eps = 5.0E-15 iter = 23
Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=1, matching radius rcloc = 1.6500
Computing core charge for PAW:
Integrated core pseudo-charge : 0.00
Wfc 1S rcut= 1.001 Using Troullier-Martins method
Wfc-us 1S rcutus= 1.780 Estimated cut-off energy= 17.40 Ry
Wfc 2S rcut= 1.494 Using Troullier-Martins method
Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.08 Ry
Wfc 2S rcut= 1.494 Using Troullier-Martins method
Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.41 Ry
The bmat matrix
-0.73958 -0.27511 -0.78154
0.21345 0.09374 0.26181
0.60544 0.26255 0.73388
The bmat + epsilon qq matrix
-3.50684 -0.25965 -0.79053
0.49224 0.09332 0.26195
1.29062 0.26195 0.73391
The qq matrix
0.72614 -0.07315 -0.17979
-0.07315 0.00200 0.00282
-0.17979 0.00282 0.00064
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 0.7261
2 0: 1 0 0.1357
2 0: 2 0 0.0020
3 0: 1 0 0.3592
3 0: 2 0 0.0028
3 0: 3 0 0.0006
Required augmentation: PSQ
Q pseudized with Bessel functions
Expected ecutrho= 43.8039 due to l1= 0 l2= 0
Estimated PAW energy = -14.902887 Ryd
The PAW screened D coefficients
-3.50685 -0.30378 -0.76358
-0.30378 0.09332 0.26195
-0.76358 0.26195 0.73391
The PAW descreened D coefficients (US)
-2.16955 0.00790 0.06817
0.00790 0.07031 0.19056
0.06817 0.19056 0.51606
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Li-1s
atomic number is 3.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1017 r(mesh) = 99.62247 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) -3.8109 -1.9055 -51.8501
2 0 2S 1( 1.00) -0.2112 -0.1056 -2.8740
2 1 2P 1( 0.00) -0.0801 -0.0401 -1.0902
eps = 5.0E-15 iter = 23
Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
Ekin = 14.803738 Ry, 7.401869 Ha, 201.415098 eV
Encl = -34.196397 Ry, -17.098198 Ha, -465.265641 eV
Eh = 8.063383 Ry, 4.031692 Ha, 109.707908 eV
Exc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.5820 <r2> = 0.4658 r(max) = 0.3593
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 3.9075 <r2> = 18.2033 r(max) = 3.1233
s(2P/2P) = 1.000000 <r> = 5.0406 <r2> = 31.4559 r(max) = 3.8148
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.44772
Computing logarithmic derivative in 2.44772
Computing the partial wave expansion
no projector for channel: 1
---------------------- Testing the pseudopotential ----------------------
Li-1s
atomic number is 3.00 valence charge is 3.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1017 r(mesh) = 99.62247 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 1S 1( 2.00) -3.81091 -3.81091 0.00000
1 0 2S 1( 1.00) -0.21124 -0.21124 0.00000
2 1 2P 1( 0.00) -0.08013 -0.08013 0.00000
eps = 5.6E-15 iter = 1
Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
Etotps = -14.902887 Ry, -7.451444 Ha, -202.764090 eV
Ekin = 14.803749 Ry, 7.401875 Ha, 201.415250 eV
Encl = -34.196407 Ry, -17.098204 Ha, -465.265785 eV
Ehrt = 8.063383 Ry, 4.031691 Ha, 109.707904 eV
Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621459 eV
---------------------- End of pseudopotential test ----------------------
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