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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:27
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 ----------------------------
Be
atomic number is 4.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1041 r(mesh) = 100.85720 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) -7.8052 -3.9026 -106.1956
2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089
2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196
eps = 7.1E-15 iter = 25
Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV
Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV
Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV
Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.4209 <r2> = 0.2417 r(max) = 0.2661
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 2.6039 <r2> = 8.1486 r(max) = 2.0415
s(2P/2P) = 1.000000 <r> = 3.2182 <r2> = 13.2379 r(max) = 2.2846
------------------------ 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 > 1.40 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 0.26
Wfc 2S rcut= 1.512 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 16.59 Ry
Wfc 2S rcut= 1.512 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 18.86 Ry
Wfc 2P rcut= 1.512 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 28.77 Ry
Wfc 2P rcut= 1.512 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 29.20 Ry
The bmat matrix
0.27995 0.43308 0.00000 0.00000
0.41051 0.64009 0.00000 0.00000
0.00000 0.00000 -0.02217 -0.03323
0.00000 0.00000 -0.03103 -0.04646
The bmat + epsilon qq matrix
0.28319 0.41717 0.00000 0.00000
0.41675 0.61087 0.00000 0.00000
0.00000 0.00000 -0.02305 -0.03234
0.00000 0.00000 -0.03234 -0.04515
The qq matrix
-0.00785 -0.01515 0.00000 0.00000
-0.01515 -0.02783 0.00000 0.00000
0.00000 0.00000 0.00596 0.00883
0.00000 0.00000 0.00883 0.01306
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 -0.0079
2 0: 1 0 -0.0154
2 0: 2 0 -0.0278
3 1: 1 0 0.0000 0.0142
3 1: 2 0 0.0000 0.0190
3 1: 3 1 0.0060 0.0000 0.0023
4 1: 1 0 0.0000 0.0200
4 1: 2 0 0.0000 0.0268
4 1: 3 1 0.0088 0.0000 0.0036
4 1: 4 1 0.0131 0.0000 0.0054
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 27.68 Ry
Estimated PAW energy = -6.542327 Ryd
The PAW screened D coefficients
0.28319 0.41687 0.00000 0.00000
0.41687 0.61087 0.00000 0.00000
0.00000 0.00000 -0.02305 -0.03234
0.00000 0.00000 -0.03234 -0.04515
The PAW descreened D coefficients (US)
0.30124 0.41767 0.00000 0.00000
0.41767 0.57829 0.00000 0.00000
0.00000 0.00000 0.01327 0.02119
0.00000 0.00000 0.02119 0.03364
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Be
atomic number is 4.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1041 r(mesh) = 100.85720 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) -7.8052 -3.9026 -106.1956
2 0 2S 1( 2.00) -0.4122 -0.2061 -5.6089
2 1 2P 1( 0.00) -0.1484 -0.0742 -2.0196
eps = 7.1E-15 iter = 25
Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
Ekin = 29.116605 Ry, 14.558302 Ha, 396.151557 eV
Encl = -67.276014 Ry, -33.638007 Ha, -915.336715 eV
Eh = 14.337510 Ry, 7.168755 Ha, 195.071744 eV
Exc = -5.438220 Ry, -2.719110 Ha, -73.990750 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.4209 <r2> = 0.2417 r(max) = 0.2661
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 2.6039 <r2> = 8.1486 r(max) = 2.0415
s(2P/2P) = 1.000000 <r> = 3.2182 <r2> = 13.2379 r(max) = 2.2846
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.64046
Computing logarithmic derivative in 1.64046
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
Be
atomic number is 4.00 valence charge is 2.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1041 r(mesh) = 100.85720 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 2S 1( 2.00) -0.41224 -0.41224 0.00000
2 1 2P 1( 0.00) -0.14844 -0.14843 -0.00000
eps = 4.8E-17 iter = 3
Etot = -29.260119 Ry, -14.630059 Ha, -398.104165 eV
Etotps = -6.542327 Ry, -3.271164 Ha, -89.012888 eV
Ekin = 2.256327 Ry, 1.128163 Ha, 30.698884 eV
Encl = -4.757381 Ry, -2.378690 Ha, -64.727460 eV
Ehrt = 1.396948 Ry, 0.698474 Ha, 19.006441 eV
Ecxc = -5.438221 Ry, -2.719110 Ha, -73.990753 eV
(Ecc = -0.171799 Ry, -0.085900 Ha, -2.337448 eV)
---------------------- End of pseudopotential test ----------------------
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