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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:48
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
Message from routine scf:
errors in KS equations
--------------------------- All-electron run ----------------------------
H
atomic number is 1.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -0.4772 -0.2386 -6.4927
2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000
eps = 7.0E-15 iter = 31
Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV
Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV
Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 1.6358 <r2> = 3.6635 r(max) = 1.0253
s(2P/2P) = 1.000000 <r> = 15.5402 <r2> = 498.0518 r(max) = 6.1257
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=1, matching radius rcloc = 0.7500
Computing core charge for PAW:
Integrated core pseudo-charge : 0.00
Wfc 1S rcut= 0.905 Using Troullier-Martins method
Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 44.32 Ry
Wfc 1S rcut= 0.905 Using Troullier-Martins method
Wfc-us 1S rcutus= 1.000 Estimated cut-off energy= 45.66 Ry
The bmat matrix
-0.05621 -0.06153
-0.05631 -0.06157
The bmat + epsilon qq matrix
-0.06061 -0.06104
-0.06104 -0.06103
The qq matrix
0.00922 0.00991
0.00991 0.01062
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 0.0092
2 0: 1 0 0.0099
2 0: 2 0 0.0106
Required augmentation: PSQ
Q pseudized with Bessel functions
Expected ecutrho= 220.9150 due to l1= 0 l2= 0
Estimated PAW energy = -0.917872 Ryd
The PAW screened D coefficients
-0.06062 -0.06104
-0.06104 -0.06103
The PAW descreened D coefficients (US)
-0.01010 -0.00715
-0.00715 -0.00362
------------------- End of pseudopotential generation -------------------
Message from routine scf:
errors in KS equations
--------------------------- All-electron run ----------------------------
H
atomic number is 1.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -0.4772 -0.2386 -6.4927
2 1 2P 1( 0.00) -0.0000 -0.0000 -0.0000
eps = 7.0E-15 iter = 31
Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
Ekin = 0.894487 Ry, 0.447244 Ha, 12.170117 eV
Encl = -1.889245 Ry, -0.944623 Ha, -25.704487 eV
Eh = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
Exc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 1.6358 <r2> = 3.6635 r(max) = 1.0253
s(2P/2P) = 1.000000 <r> = 15.5402 <r2> = 498.0518 r(max) = 6.1257
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.04474
Computing logarithmic derivative in 1.04474
Computing the partial wave expansion
no projector for channel: 1
---------------------- Testing the pseudopotential ----------------------
H
atomic number is 1.00 valence charge is 1.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh = 929 r(mesh) = 99.48432 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 1S 1( 1.00) -0.47720 -0.47720 0.00000
2 1 2P 1( 0.00) -0.00000 -0.00000 -0.00000
eps = 3.1E-19 iter = 1
Etot = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
Etotps = -0.917872 Ry, -0.458936 Ha, -12.488290 eV
Ekin = 0.894488 Ry, 0.447244 Ha, 12.170127 eV
Encl = -1.889246 Ry, -0.944623 Ha, -25.704497 eV
Ehrt = 0.579617 Ry, 0.289809 Ha, 7.886092 eV
Ecxc = -0.502732 Ry, -0.251366 Ha, -6.840012 eV
---------------------- End of pseudopotential test ----------------------
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