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quantum-espresso/atomic/examples/paw_examples/reference/Fe.out

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Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:35
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 ----------------------------
Fe
scalar relativistic calculation
atomic number is 26.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -514.4114 -257.2057 -6998.9237
2 0 2S 1( 2.00) -60.2488 -30.1244 -819.7263
2 1 2P 1( 6.00) -51.3354 -25.6677 -698.4538
3 0 3S 1( 2.00) -6.9102 -3.4551 -94.0175
3 1 3P 1( 6.00) -4.4131 -2.2065 -60.0427
4 0 4S 1( 2.00) -0.3889 -0.1945 -5.2918
3 2 3D 1( 6.00) -0.5516 -0.2758 -7.5047
4 1 4P 1( 0.00) -0.0974 -0.0487 -1.3253
eps = 9.3E-15 iter = 30
Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV
Ekin = 2575.338904 Ry, 1287.669452 Ha, 35039.267749 eV
Encl = -6085.383177 Ry, -3042.691589 Ha, -82795.848789 eV
Eh = 1076.231728 Ry, 538.115864 Ha, 14642.877337 eV
Exc = -111.089607 Ry, -55.544804 Ha, -1511.450975 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0585 <r2> = 0.0046 r(max) = 0.0385
s(1S/2S) = -0.003170
s(1S/3S) = -0.001166
s(1S/4S) = -0.000293
s(2S/2S) = 1.000000 <r> = 0.2669 <r2> = 0.0841 r(max) = 0.2213
s(2S/3S) = -0.000665
s(2S/4S) = -0.000164
s(2P/2P) = 1.000000 <r> = 0.2355 <r2> = 0.0682 r(max) = 0.1790
s(2P/3P) = -0.000526
s(2P/4P) = -0.000086
s(3S/3S) = 1.000000 <r> = 0.8106 <r2> = 0.7587 r(max) = 0.6990
s(3S/4S) = -0.000094
s(3P/3P) = 1.000000 <r> = 0.8577 <r2> = 0.8683 r(max) = 0.7167
s(3P/4P) = -0.000052
s(4S/4S) = 1.000000 <r> = 2.9886 <r2> = 10.4166 r(max) = 2.4095
s(3D/3D) = 1.000000 <r> = 1.1409 <r2> = 1.7649 r(max) = 0.7078
s(4P/4P) = 1.000000 <r> = 4.4716 <r2> = 24.1572 r(max) = 3.3348
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local potential from pseudized AE potential:
Matching radius rcloc = 2.2000
Enforcing V''(0)=0 (lloc=-2)
Local pseudo, rcloc= 2.208 Estimated cut-off energy= 6.57 Ry
Computing core charge for nlcc:
r > 1.21 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 9.36
Wfc 3D rcut= 1.517 Using Troullier-Martins method
Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 24.27 Ry
Wfc 3D rcut= 1.517 Using Troullier-Martins method
Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 28.10 Ry
Wfc 4S rcut= 1.517 Using Troullier-Martins method
Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 8.87 Ry
Wfc 4S rcut= 1.517 Using Troullier-Martins method
Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 9.87 Ry
Wfc 4P rcut= 1.517 Using Troullier-Martins method
Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.16 Ry
Wfc 4P rcut= 1.517 Using Troullier-Martins method
Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.90 Ry
The bmat matrix
-0.85366 -0.50354 0.00000 0.00000 0.00000 0.00000
-0.44666 -0.26534 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.31719 0.69231 0.00000 0.00000
0.00000 0.00000 0.62970 1.38245 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06776 0.25807
0.00000 0.00000 0.00000 0.00000 0.24968 0.95587
The bmat + epsilon qq matrix
-1.21832 -0.65359 0.00000 0.00000 0.00000 0.00000
-0.65357 -0.35056 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.33394 0.66500 0.00000 0.00000
0.00000 0.00000 0.66510 1.32504 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06800 0.25091
0.00000 0.00000 0.00000 0.00000 0.25107 0.92158
The qq matrix
0.66111 0.37512 0.00000 0.00000 0.00000 0.00000
0.37512 0.21305 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.04306 -0.09104 0.00000 0.00000
0.00000 0.00000 -0.09104 -0.19138 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00252 -0.01432
0.00000 0.00000 0.00000 0.00000 -0.01432 -0.06858
multipoles (all-electron charge) - (pseudo charge)
ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
1 2: 1 2 0.6611 0.0000 0.4853 0.0000 0.5568
2 2: 1 2 0.3751 0.0000 0.2689 0.0000 0.3010
2 2: 2 2 0.2130 0.0000 0.1493 0.0000 0.1631
3 0: 1 2 0.0000 0.0000 0.0710
3 0: 2 2 0.0000 0.0000 0.0403
3 0: 3 0 -0.0431
4 0: 1 2 0.0000 0.0000 0.1255
4 0: 2 2 0.0000 0.0000 0.0716
4 0: 3 0 -0.0910
4 0: 4 0 -0.1914
5 1: 1 2 0.0000 -0.0742 0.0000 -0.0598
5 1: 2 2 0.0000 -0.0418 0.0000 -0.0322
5 1: 3 0 0.0000 0.0297
5 1: 4 0 0.0000 0.0605
5 1: 5 1 -0.0025 0.0000 -0.0233
6 1: 1 2 0.0000 -0.2472 0.0000 -0.1898
6 1: 2 2 0.0000 -0.1397 0.0000 -0.1024
6 1: 3 0 0.0000 0.1143
6 1: 4 0 0.0000 0.2321
6 1: 5 1 -0.0141 0.0000 -0.0878
6 1: 6 1 -0.0686 0.0000 -0.3290
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 18.43 Ry
Estimated PAW energy = -141.047583 Ryd
The PAW screened D coefficients
-1.21832 -0.65357 0.00000 0.00000 0.00000 0.00000
-0.65357 -0.35055 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.33394 0.66507 0.00000 0.00000
0.00000 0.00000 0.66507 1.32503 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06800 0.25105
0.00000 0.00000 0.00000 0.00000 0.25105 0.92158
The PAW descreened D coefficients (US)
-1.29708 -0.70564 0.00000 0.00000 0.00000 0.00000
-0.70564 -0.38426 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13560 0.26777 0.00000 0.00000
0.00000 0.00000 0.26777 0.52881 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01984 0.07017
0.00000 0.00000 0.00000 0.00000 0.07017 0.24264
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Fe
scalar relativistic calculation
atomic number is 26.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -514.4114 -257.2057 -6998.9237
2 0 2S 1( 2.00) -60.2488 -30.1244 -819.7263
2 1 2P 1( 6.00) -51.3354 -25.6677 -698.4538
3 0 3S 1( 2.00) -6.9102 -3.4551 -94.0175
3 1 3P 1( 6.00) -4.4131 -2.2065 -60.0427
4 0 4S 1( 2.00) -0.3889 -0.1945 -5.2918
3 2 3D 1( 6.00) -0.5516 -0.2758 -7.5047
4 1 4P 1( 0.00) -0.0974 -0.0487 -1.3253
eps = 9.3E-15 iter = 30
Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV
Ekin = 2575.338904 Ry, 1287.669452 Ha, 35039.267749 eV
Encl = -6085.383177 Ry, -3042.691589 Ha, -82795.848789 eV
Eh = 1076.231728 Ry, 538.115864 Ha, 14642.877337 eV
Exc = -111.089607 Ry, -55.544804 Ha, -1511.450975 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0585 <r2> = 0.0046 r(max) = 0.0385
s(1S/2S) = -0.003170
s(1S/3S) = -0.001166
s(1S/4S) = -0.000293
s(2S/2S) = 1.000000 <r> = 0.2669 <r2> = 0.0841 r(max) = 0.2213
s(2S/3S) = -0.000665
s(2S/4S) = -0.000164
s(2P/2P) = 1.000000 <r> = 0.2355 <r2> = 0.0682 r(max) = 0.1790
s(2P/3P) = -0.000526
s(2P/4P) = -0.000086
s(3S/3S) = 1.000000 <r> = 0.8106 <r2> = 0.7587 r(max) = 0.6990
s(3S/4S) = -0.000094
s(3P/3P) = 1.000000 <r> = 0.8577 <r2> = 0.8683 r(max) = 0.7167
s(3P/4P) = -0.000052
s(4S/4S) = 1.000000 <r> = 2.9886 <r2> = 10.4166 r(max) = 2.4095
s(3D/3D) = 1.000000 <r> = 1.1409 <r2> = 1.7649 r(max) = 0.7078
s(4P/4P) = 1.000000 <r> = 4.4716 <r2> = 24.1572 r(max) = 3.3348
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.30637
Computing logarithmic derivative in 2.30637
Computing the partial wave expansion
---------------------- Testing the pseudopotential ----------------------
Fe
scalar relativistic calculation
atomic number is 26.00 valence charge is 8.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
3 2 3D 1( 6.00) -0.55159 -0.55159 -0.00000
1 0 4S 1( 2.00) -0.38894 -0.38894 0.00000
2 1 4P 1( 0.00) -0.09741 -0.09741 -0.00000
eps = 1.1E-15 iter = 4
Etot = -2544.902152 Ry, -1272.451076 Ha, -34625.154677 eV
Etotps = -141.047545 Ry, -70.523773 Ha, -1919.049449 eV
Ekin = 89.326335 Ry, 44.663168 Ha, 1215.346601 eV
Encl = -159.597291 Ry, -79.798645 Ha, -2171.431568 eV
Ehrt = 40.313006 Ry, 20.156503 Ha, 548.486347 eV
Ecxc = -111.089597 Ry, -55.544798 Ha, -1511.450829 eV
(Ecc = -17.240969 Ry, -8.620485 Ha, -234.575316 eV)
---------------------- End of pseudopotential test ----------------------
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