mirror of https://gitlab.com/QEF/q-e.git
200 lines
7.9 KiB
Plaintext
200 lines
7.9 KiB
Plaintext
|
|
Program LD1 v.4.2CVS starts on 8Feb2010 at 15:39: 4
|
|
|
|
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 ----------------------------
|
|
|
|
Si
|
|
|
|
atomic number is 14.00
|
|
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
|
|
mesh =1141 r(mesh) = 100.57892 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) -130.9151 -65.4575 -1781.1899
|
|
2 0 2S 1( 2.00) -10.2048 -5.1024 -138.8436
|
|
2 1 2P 1( 6.00) -7.0258 -3.5129 -95.5910
|
|
3 0 3S 1( 2.00) -0.7915 -0.3957 -10.7683
|
|
3 1 3P 1( 2.00) -0.3006 -0.1503 -4.0903
|
|
|
|
eps = 7.6E-15 iter = 25
|
|
|
|
Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV
|
|
|
|
Ekin = 577.540986 Ry, 288.770493 Ha, 7857.844734 eV
|
|
Encl = -1378.562803 Ry, -689.281401 Ha, -18756.300798 eV
|
|
Eh = 263.805642 Ry, 131.902821 Ha, 3589.258300 eV
|
|
Exc = -41.190689 Ry, -20.595345 Ha, -560.427827 eV
|
|
|
|
|
|
normalization and overlap integrals
|
|
|
|
s(1S/1S) = 1.000000 <r> = 0.1116 <r2> = 0.0168 r(max) = 0.0732
|
|
s(1S/2S) = -0.000000
|
|
s(1S/3S) = 0.000000
|
|
s(2S/2S) = 1.000000 <r> = 0.5699 <r2> = 0.3881 r(max) = 0.4543
|
|
s(2S/3S) = -0.000000
|
|
s(2P/2P) = 1.000000 <r> = 0.5381 <r2> = 0.3654 r(max) = 0.3861
|
|
s(2P/3P) = -0.000000
|
|
s(3S/3S) = 1.000000 <r> = 2.1685 <r2> = 5.4800 r(max) = 1.7967
|
|
s(3P/3P) = 1.000000 <r> = 2.7942 <r2> = 9.4097 r(max) = 2.1672
|
|
|
|
------------------------ End of All-electron run ------------------------
|
|
|
|
|
|
--------------------- Generating PAW atomic setup --------------------
|
|
|
|
|
|
Generating local pot.: lloc=2, matching radius rcloc = 1.6500
|
|
|
|
Computing core charge for nlcc:
|
|
|
|
r > 1.20 : true rho core
|
|
Core charge pseudized with two Bessel functions
|
|
Integrated core pseudo-charge : 3.48
|
|
|
|
|
|
Wfc 3S rcut= 1.508 Using Troullier-Martins method
|
|
Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 13.77 Ry
|
|
|
|
|
|
Wfc 3S rcut= 1.508 Using Troullier-Martins method
|
|
Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 19.91 Ry
|
|
|
|
|
|
Wfc 3P rcut= 1.508 Using Troullier-Martins method
|
|
Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 22.52 Ry
|
|
|
|
|
|
Wfc 3P rcut= 1.508 Using Troullier-Martins method
|
|
Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 27.15 Ry
|
|
|
|
The bmat matrix
|
|
1.24961 1.84652 0.00000 0.00000
|
|
1.56959 2.37077 0.00000 0.00000
|
|
0.00000 0.00000 0.30331 0.54976
|
|
0.00000 0.00000 0.50346 0.93661
|
|
|
|
The bmat + epsilon qq matrix
|
|
1.30943 1.65004 0.00000 0.00000
|
|
1.64734 2.11035 0.00000 0.00000
|
|
0.00000 0.00000 0.30616 0.51157
|
|
0.00000 0.00000 0.50920 0.85905
|
|
|
|
The qq matrix
|
|
-0.07559 -0.09824 0.00000 0.00000
|
|
-0.09824 -0.13021 0.00000 0.00000
|
|
0.00000 0.00000 -0.00950 -0.01910
|
|
0.00000 0.00000 -0.01910 -0.03878
|
|
|
|
|
|
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 -0.0756
|
|
2 0: 1 0 -0.0992
|
|
2 0: 2 0 -0.1302
|
|
3 1: 1 0 0.0000 0.0435
|
|
3 1: 2 0 0.0000 0.0515
|
|
3 1: 3 1 -0.0095 0.0000 -0.0275
|
|
4 1: 1 0 0.0000 0.0726
|
|
4 1: 2 0 0.0000 0.0861
|
|
4 1: 3 1 -0.0201 0.0000 -0.0420
|
|
4 1: 4 1 -0.0388 0.0000 -0.0642
|
|
Required augmentation: BESSEL
|
|
Suggested rho cutoff for augmentation: 10.76 Ry
|
|
|
|
Estimated PAW energy = -46.213212 Ryd
|
|
|
|
The PAW screened D coefficients
|
|
1.30943 1.64810 0.00000 0.00000
|
|
1.64810 2.11034 0.00000 0.00000
|
|
0.00000 0.00000 0.30616 0.50951
|
|
0.00000 0.00000 0.50951 0.85904
|
|
|
|
The PAW descreened D coefficients (US)
|
|
0.95466 1.15324 0.00000 0.00000
|
|
1.15324 1.42836 0.00000 0.00000
|
|
0.00000 0.00000 0.31543 0.48175
|
|
0.00000 0.00000 0.48175 0.75572
|
|
|
|
------------------- End of pseudopotential generation -------------------
|
|
|
|
--------------------------- All-electron run ----------------------------
|
|
|
|
Si
|
|
|
|
atomic number is 14.00
|
|
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
|
|
mesh =1141 r(mesh) = 100.57892 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) -130.9151 -65.4575 -1781.1899
|
|
2 0 2S 1( 2.00) -10.2048 -5.1024 -138.8436
|
|
2 1 2P 1( 6.00) -7.0258 -3.5129 -95.5910
|
|
3 0 3S 1( 2.00) -0.7915 -0.3957 -10.7683
|
|
3 1 3P 1( 2.00) -0.3006 -0.1503 -4.0903
|
|
|
|
eps = 7.6E-15 iter = 25
|
|
|
|
Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV
|
|
|
|
Ekin = 577.540986 Ry, 288.770493 Ha, 7857.844734 eV
|
|
Encl = -1378.562803 Ry, -689.281401 Ha, -18756.300798 eV
|
|
Eh = 263.805642 Ry, 131.902821 Ha, 3589.258300 eV
|
|
Exc = -41.190689 Ry, -20.595345 Ha, -560.427827 eV
|
|
|
|
|
|
normalization and overlap integrals
|
|
|
|
s(1S/1S) = 1.000000 <r> = 0.1116 <r2> = 0.0168 r(max) = 0.0732
|
|
s(1S/2S) = -0.000000
|
|
s(1S/3S) = 0.000000
|
|
s(2S/2S) = 1.000000 <r> = 0.5699 <r2> = 0.3881 r(max) = 0.4543
|
|
s(2S/3S) = -0.000000
|
|
s(2P/2P) = 1.000000 <r> = 0.5381 <r2> = 0.3654 r(max) = 0.3861
|
|
s(2P/3P) = -0.000000
|
|
s(3S/3S) = 1.000000 <r> = 2.1685 <r2> = 5.4800 r(max) = 1.7967
|
|
s(3P/3P) = 1.000000 <r> = 2.7942 <r2> = 9.4097 r(max) = 2.1672
|
|
|
|
------------------------ End of All-electron run ------------------------
|
|
|
|
Computing logarithmic derivative in 1.85375
|
|
Computing logarithmic derivative in 1.85375
|
|
Computing the partial wave expansion
|
|
no projector for channel: 2
|
|
|
|
---------------------- Testing the pseudopotential ----------------------
|
|
|
|
Si
|
|
|
|
atomic number is 14.00 valence charge is 4.00
|
|
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
|
|
mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250
|
|
|
|
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
|
|
1 0 3S 1( 2.00) -0.79146 -0.79146 0.00000
|
|
2 1 3P 1( 2.00) -0.30064 -0.30063 -0.00000
|
|
|
|
eps = 3.9E-18 iter = 4
|
|
|
|
Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV
|
|
Etotps = -46.213216 Ry, -23.106608 Ha, -628.762781 eV
|
|
|
|
Ekin = 10.309734 Ry, 5.154867 Ha, 140.271060 eV
|
|
Encl = -21.212503 Ry, -10.606251 Ha, -288.610777 eV
|
|
Ehrt = 5.880245 Ry, 2.940122 Ha, 80.004802 eV
|
|
Ecxc = -41.190692 Ry, -20.595346 Ha, -560.427867 eV
|
|
(Ecc = -5.336945 Ry, -2.668472 Ha, -72.612827 eV)
|
|
|
|
---------------------- End of pseudopotential test ----------------------
|
|
|