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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:51
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
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 = 2.0000
Computing core charge for nlcc:
r > 1.80 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 0.36
Wfc 2S rcut= 1.494 Using Troullier-Martins method
Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 9.50 Ry
Wfc 2S rcut= 1.494 Using Troullier-Martins method
Wfc-us 2S rcutus= 2.068 Estimated cut-off energy= 11.39 Ry
The bmat matrix
0.09868 0.29329
0.29186 0.90142
The bmat + epsilon qq matrix
0.09794 0.29237
0.29205 0.86838
The qq matrix
0.00349 -0.00088
-0.00088 -0.03147
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 0.0035
2 0: 1 0 -0.0011
2 0: 2 0 -0.0315
Required augmentation: PSQ
Q pseudized with Bessel functions
Expected ecutrho= 42.9849 due to l1= 0 l2= 0
Estimated PAW energy = -3.699065 Ryd
The PAW screened D coefficients
0.09794 0.29210
0.29210 0.86837
The PAW descreened D coefficients (US)
0.15840 0.38827
0.38827 0.95555
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Li
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
atomic number is 3.00 valence charge is 1.00
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 2S 1( 1.00) -0.21124 -0.21124 0.00000
eps = 1.9E-25 iter = 1
Etot = -14.902887 Ry, -7.451444 Ha, -202.764095 eV
Etotps = -3.699065 Ry, -1.849532 Ha, -50.328336 eV
Ekin = 0.464746 Ry, 0.232373 Ha, 6.323187 eV
Encl = -0.822483 Ry, -0.411242 Ha, -11.190452 eV
Ehrt = 0.232284 Ry, 0.116142 Ha, 3.160390 eV
Ecxc = -3.573612 Ry, -1.786806 Ha, -48.621461 eV
(Ecc = -0.202349 Ry, -0.101175 Ha, -2.753101 eV)
---------------------- End of pseudopotential test ----------------------
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