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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:41
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 ----------------------------
F
atomic number is 9.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1105 r(mesh) = 99.76081 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) -48.7034 -24.3517 -662.6435
2 0 2S 1( 2.00) -2.1917 -1.0959 -29.8198
2 1 2P 1( 5.00) -0.8174 -0.4087 -11.1215
eps = 2.9E-15 iter = 35
Etot = -199.302123 Ry, -99.651061 Ha, -2711.643281 eV
Ekin = 198.789676 Ry, 99.394838 Ha, 2704.671090 eV
Encl = -476.948650 Ry, -238.474325 Ha, -6489.216399 eV
Eh = 99.262081 Ry, 49.631041 Ha, 1350.529297 eV
Exc = -20.405230 Ry, -10.202615 Ha, -277.627269 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1765 <r2> = 0.0421 r(max) = 0.1139
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 1.0049 <r2> = 1.2317 r(max) = 0.7617
s(2P/2P) = 1.000000 <r> = 1.1050 <r2> = 1.6382 r(max) = 0.7066
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.3000
Computing core charge for nlcc:
r > 0.80 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 0.04
Wfc 2S rcut= 1.003 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.459 Estimated cut-off energy= 23.75 Ry
Wfc 2S rcut= 1.003 Using Troullier-Martins method
Wfc-us 2S rcutus= 1.459 Estimated cut-off energy= 43.61 Ry
Wfc 2P rcut= 1.003 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.612 Estimated cut-off energy= 30.79 Ry
Wfc 2P rcut= 1.003 Using Troullier-Martins method
Wfc-us 2P rcutus= 1.612 Estimated cut-off energy= 44.83 Ry
The bmat matrix
1.95983 1.94888 0.00000 0.00000
1.70002 1.59065 0.00000 0.00000
0.00000 0.00000 -0.54728 -0.48063
0.00000 0.00000 -0.27375 -0.27948
The bmat + epsilon qq matrix
2.10970 1.94333 0.00000 0.00000
1.94336 1.58415 0.00000 0.00000
0.00000 0.00000 -0.82416 -0.45808
0.00000 0.00000 -0.45807 -0.26439
The qq matrix
-0.06838 -0.11103 0.00000 0.00000
-0.11103 -0.13014 0.00000 0.00000
0.00000 0.00000 0.33872 0.22550
0.00000 0.00000 0.22550 0.15091
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 -0.0684
2 0: 1 0 -0.1110
2 0: 2 0 -0.1301
3 1: 1 0 0.0000 -0.1186
3 1: 2 0 0.0000 -0.0602
3 1: 3 1 0.3387 0.0000 0.1390
4 1: 1 0 0.0000 -0.0684
4 1: 2 0 0.0000 -0.0332
4 1: 3 1 0.2255 0.0000 0.0859
4 1: 4 1 0.1509 0.0000 0.0536
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 54.19 Ry
Estimated PAW energy = -59.031316 Ryd
The PAW screened D coefficients
2.10970 1.94333 0.00000 0.00000
1.94333 1.58415 0.00000 0.00000
0.00000 0.00000 -0.82414 -0.45808
0.00000 0.00000 -0.45808 -0.26439
The PAW descreened D coefficients (US)
1.73974 0.97566 0.00000 0.00000
0.97566 0.33310 0.00000 0.00000
0.00000 0.00000 3.39088 2.32633
0.00000 0.00000 2.32633 1.58668
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
F
atomic number is 9.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1105 r(mesh) = 99.76081 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) -48.7034 -24.3517 -662.6435
2 0 2S 1( 2.00) -2.1917 -1.0959 -29.8198
2 1 2P 1( 5.00) -0.8174 -0.4087 -11.1215
eps = 2.9E-15 iter = 35
Etot = -199.302123 Ry, -99.651061 Ha, -2711.643281 eV
Ekin = 198.789676 Ry, 99.394838 Ha, 2704.671090 eV
Encl = -476.948650 Ry, -238.474325 Ha, -6489.216399 eV
Eh = 99.262081 Ry, 49.631041 Ha, 1350.529297 eV
Exc = -20.405230 Ry, -10.202615 Ha, -277.627269 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1765 <r2> = 0.0421 r(max) = 0.1139
s(1S/2S) = -0.000000
s(2S/2S) = 1.000000 <r> = 1.0049 <r2> = 1.2317 r(max) = 0.7617
s(2P/2P) = 1.000000 <r> = 1.1050 <r2> = 1.6382 r(max) = 0.7066
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.64303
Computing logarithmic derivative in 1.64303
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
F
atomic number is 9.00 valence charge is 7.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1105 r(mesh) = 99.76081 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) -2.19171 -2.19171 0.00000
2 1 2P 1( 5.00) -0.81742 -0.81741 -0.00000
eps = 5.7E-15 iter = 3
Etot = -199.302123 Ry, -99.651061 Ha, -2711.643281 eV
Etotps = -59.031303 Ry, -29.515651 Ha, -803.161722 eV
Ekin = 50.319797 Ry, 25.159898 Ha, 684.635650 eV
Encl = -131.379816 Ry, -65.689908 Ha, -1787.513297 eV
Ehrt = 42.433944 Ry, 21.216972 Ha, 577.343171 eV
Ecxc = -20.405228 Ry, -10.202614 Ha, -277.627246 eV
(Ecc = -0.031434 Ry, -0.015717 Ha, -0.427688 eV)
---------------------- End of pseudopotential test ----------------------
-------------- Test with a basis set of Bessel functions ----------
Box size (a.u.) : 30.0
Cutoff (Ry) : 10.0
N = 1 N = 2 N = 3
E(L=0) = -2.1087 Ry -0.0085 Ry 0.0249 Ry
E(L=1) = -0.5344 Ry 0.0213 Ry 0.0601 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 12.0
N = 1 N = 2 N = 3
E(L=0) = -2.1481 Ry -0.0095 Ry 0.0246 Ry
E(L=1) = -0.6440 Ry 0.0211 Ry 0.0593 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 14.0
N = 1 N = 2 N = 3
E(L=0) = -2.1644 Ry -0.0100 Ry 0.0244 Ry
E(L=1) = -0.7201 Ry 0.0210 Ry 0.0587 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 16.0
N = 1 N = 2 N = 3
E(L=0) = -2.1791 Ry -0.0106 Ry 0.0242 Ry
E(L=1) = -0.7546 Ry 0.0210 Ry 0.0585 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 18.0
N = 1 N = 2 N = 3
E(L=0) = -2.1846 Ry -0.0108 Ry 0.0241 Ry
E(L=1) = -0.7873 Ry 0.0210 Ry 0.0582 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 20.0
N = 1 N = 2 N = 3
E(L=0) = -2.1879 Ry -0.0110 Ry 0.0241 Ry
E(L=1) = -0.7998 Ry 0.0209 Ry 0.0581 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 22.0
N = 1 N = 2 N = 3
E(L=0) = -2.1897 Ry -0.0112 Ry 0.0240 Ry
E(L=1) = -0.8074 Ry 0.0209 Ry 0.0580 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 24.0
N = 1 N = 2 N = 3
E(L=0) = -2.1906 Ry -0.0113 Ry 0.0240 Ry
E(L=1) = -0.8118 Ry 0.0209 Ry 0.0580 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 26.0
N = 1 N = 2 N = 3
E(L=0) = -2.1911 Ry -0.0114 Ry 0.0240 Ry
E(L=1) = -0.8143 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 28.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0114 Ry 0.0239 Ry
E(L=1) = -0.8153 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 30.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8156 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 32.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8158 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 34.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8158 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 36.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8159 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 38.0
N = 1 N = 2 N = 3
E(L=0) = -2.1913 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8159 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 40.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8159 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 42.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8159 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 44.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8160 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 46.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8160 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 48.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8161 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 50.0
N = 1 N = 2 N = 3
E(L=0) = -2.1914 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8161 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 52.0
N = 1 N = 2 N = 3
E(L=0) = -2.1915 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8161 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 54.0
N = 1 N = 2 N = 3
E(L=0) = -2.1915 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8161 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 56.0
N = 1 N = 2 N = 3
E(L=0) = -2.1915 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8161 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 58.0
N = 1 N = 2 N = 3
E(L=0) = -2.1915 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8162 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
Cutoff (Ry) : 60.0
N = 1 N = 2 N = 3
E(L=0) = -2.1915 Ry -0.0115 Ry 0.0239 Ry
E(L=1) = -0.8162 Ry 0.0209 Ry 0.0579 Ry
E(L=2) = 0.0367 Ry 0.0899 Ry 0.1618 Ry
-------------- End of Bessel function test ------------------------
|
