This output was generated for this tutorial.
----------------------- START LMFA ----------------------- rdctrl: reading basis parameters from file basp ioorbp: read species Te RSMH,EH P ioorbp: read species Bi RSMH,EH P PZ reset nkaph from 1 to 2 LMFA: nbas = 5 nspec = 2 vn 7.11 verb 31 special pot: XC:BH autogen: mto basis(3), pz(1), pnu(1) Autoread: pz(1) Plat Qlat 1.000000 0.000000 4.015439 0.666667 0.000000 0.083013 -0.500000 0.866025 4.015439 -0.333333 0.577350 0.083013 -0.500000 -0.866025 4.015439 -0.333333 -0.577350 0.083013 alat = 4.782549 Cell vol = 1141.203839 LATTC: as= 2.000 tol=1.00E-08 alat= 4.78255 awald= 0.191 r1= 5.954 nkd= 91 q1= 1.470 nkg= 143 SGROUP: 1 symmetry operations from 0 generators SYMLAT: Bravais system is rhombohedral with 12 symmetry operations. SYMCRY: crystal invariant under 12 symmetry operations for tol=1e-5 GROUPG: the following are sufficient to generate the space group: i*r3z r2(sqrt(3)/2,1/2,0) i*r3z r2(sqrt(3)/2,1/2,0) MKSYM: found 12 space group operations ... includes inversion SPLCLS: 2 species split into 3 classes Species Class Sites... Te 1:Te 1 3:Te2 2 3 Species Te: Z=52 Qc=46 R=2.870279 Q=0 mesh: rmt=2.870279 rmax=49.621281 a=0.025 nr=457 nr(rmax)=571 Pl= 5.5 5.5 5.5 4.5 Ql= 2.0 4.0 0.0 0.0 iter qint drho vh0 rho0 vsum beta 1 52.000000 1.182E+04 260.0000 0.2586E+03 -104.4951 0.30 53 52.000000 4.480E-05 634.1403 0.5114E+06 -259.5053 0.30 sumev=-4.092772 etot=-13577.313233 eref=0.000000 Free-atom wavefunctions: valence: eval node at max at c.t.p. rho(r>rmt) 5s -1.13489 0.914 1.785 2.558 0.137087 5p -0.45575 0.999 2.159 3.746 0.357591 5d 0.01274 1.276 33.833 49.621* 0.999966 4f 0.01894 0.000 35.980 49.621* 1.000000 core: ecore node at max at c.t.p. rho(r>rmt) 1s -2320.74323 0.000 0.018 0.037 0.000000 2s -355.86503 0.037 0.101 0.158 0.000000 2p -319.55363 0.000 0.081 0.170 0.000000 3s -70.78787 0.145 0.293 0.419 0.000000 3p -58.99730 0.129 0.287 0.462 0.000000 3d -41.14276 0.000 0.238 0.556 0.000000 4s -12.04977 0.382 0.701 0.971 0.000001 4p -8.38985 0.384 0.738 1.129 0.000014 4d -3.06706 0.364 0.811 1.705 0.000975 Optimise free-atom basis for species Te, rmt=2.870279 l it Rsm Eh stiffR stiffE Eval Exact Pnu Ql 0 45 1.620 -0.894 105.1 76.5 -1.13487 -1.13489 5.90 2.00 1 24 1.694 -0.301 272.5 378.7 -0.45542 -0.45575 5.85 4.00 eigenvalue sum: exact -4.09277 opt basis -4.09143 error 0.00135 Make LMTO basis parms for species Te to lmxb=3, rmt=2.8703 vbar=0 l it Rsm Eh Eval Exact Pnu Ql Gmax 0 33 1.615 -0.888 -1.13487 -1.13489 5.90 2.00 4.3 1 21 1.681 -0.288 -0.45546 -0.45575 5.85 4.00 4.4 2 21 1.914+ -0.100+ -0.23340 0.01274 5.42 0.00 3 21 1.914+ -0.100+ 0.14315 0.01894 4.19 0.00 Autogenerated Pnu: 5.901 5.853 5.419 4.187 Find local orbitals which satisfy E > -2 Ry or q(r>rmt) > 5e-3 l=2 eval=-3.067 Q(r>rmt)=0.0010 PZ=4.947 Use: PZ=0.000 tailsm: fit tails to 6 smoothed hankels, rmt= 2.87028, rsm= 1.43514 HNSMFT: 88 points in interval 2.87028 25.26498; q= 1.704555 E: -1.00000 -2.00000 -4.00000 -6.00000 -9.00000 -15.0000 C: -0.04587 11.03759 -2.68074 336.5489 -4601.93 94587.00 r rho fit diff 2.870279 0.017759 0.017760 -0.000001 3.685520 0.004690 0.004689 0.000000 4.732311 0.000831 0.000831 0.000000 6.076417 0.000092 0.000092 0.000000 7.802282 0.000006 0.000006 0.000000 q(fit): 1.704555 rms diff: 0.000001 fit: r>rmt 1.704555 r<rmt 6.211728 qtot 7.916282 rho: r>rmt 1.704555 r<rmt 4.295445 qtot 6.000000 coretail: q=0.00416, rho(rmt)=0.00983. Fit with Hankel e=-14.498 coeff=666.5 r rhoc fit 2.870279 0.03430563 0.03430563 3.093831 0.01573890 0.01578584 3.505774 0.00373597 0.00372698 3.972566 0.00072979 0.00071408 4.501512 0.00011427 0.00010798 5.100885 0.00001393 0.00001249 5.780065 0.00000128 0.00000107 6.549676 0.00000008 0.00000006 Species Bi: Z=83 Qc=68 R=2.856141 Q=0 mesh: rmt=2.856141 rmax=49.376554 a=0.025 nr=493 nr(rmax)=607 Pl= 6.5 6.5 5.5 5.5 5.5 Ql= 2.0 3.0 10.0 0.0 0.0 iter qint drho vh0 rho0 vsum beta 1 83.000000 2.728E+04 415.0000 0.4128E+03 -166.7912 0.30 55 83.000000 4.606E-05 1309.8505 0.4155E+08 -316.3038 0.30 sumev=-23.268676 etot=-43037.400746 eref=0.000000 Free-atom wavefunctions: valence: eval node at max at c.t.p. rho(r>rmt) 6s -1.09045 0.984 1.866 2.653 0.167529 6p -0.35702 1.144 2.449 4.291 0.499289 5d -2.00167 0.512 1.034 2.080 0.006842 5f 0.01914 0.593 35.799 49.377* 1.000000 5g 0.02631 0.000 37.286 49.377* 1.000000 core: ecore node at max at c.t.p. rho(r>rmt) 1s -6652.75182 0.000 0.010 0.022 0.000000 2s -1194.71585 0.020 0.056 0.089 0.000000 2p -1021.72140 0.000 0.047 0.099 0.000000 3s -288.38320 0.079 0.159 0.226 0.000000 3p -239.01860 0.074 0.159 0.251 0.000000 3d -189.52307 0.000 0.130 0.286 0.000000 4s -66.15091 0.201 0.356 0.486 0.000000 4p -49.98301 0.206 0.377 0.556 0.000000 4d -31.54869 0.188 0.382 0.686 0.000000 4f -11.24243 0.000 0.342 1.061 0.000000 5s -11.60619 0.443 0.770 1.047 0.000003 5p -7.04689 0.477 0.860 1.275 0.000072 Optimise free-atom basis for species Bi, rmt=2.856141 l it Rsm Eh stiffR stiffE Eval Exact Pnu Ql 0 47 1.678 -0.846 124.7 89.2 -1.09043 -1.09045 6.90 2.00 1 23 1.874 -0.215 259.3 629.0 -0.35657 -0.35702 6.82 3.00 2 27 0.923 -1.415 2.3 3.6 -2.00166 -2.00167 5.94 10.00 eigenvalue sum: exact -23.26868 opt basis -23.26717 error 0.00150 Fit local orbitals to sm hankels, species Bi, rmt=2.856141 l Rsm Eh Q(r>rmt) Eval Exact Pnu K.E. fit K.E. Gmax 2 1.000 -1.474 0.00690 -2.00167 -2.00167 5.936 -1.0897 -1.0378* 8.1 Make LMTO basis parms for species Bi to lmxb=3, rmt=2.8561 vbar=0 l it Rsm Eh Eval Exact Pnu Ql Gmax 0 35 1.674 -0.842 -1.09043 -1.09045 6.90 2.00 4.2 1 18 1.867 -0.210 -0.35659 -0.35702 6.82 3.00 3.9 2 18 1.904+ -0.100+ -0.16382 0.01279 6.27 10.00 3 18 1.904+ -0.100+ 0.20057 0.01914 5.20 0.00 Autogenerated Pnu: 6.896 6.817 6.267 5.199 5.089 Find local orbitals which satisfy E > -2 Ry or q(r>rmt) > 5e-3 l=2 eval=-2.002 Q(r>rmt)=0.0068 PZ=5.936 Use: PZ=15.936 l=3 eval=-11.242 Q(r>rmt)=4e-8 PZ=4.971 Use: PZ=0.000 tailsm: fit tails to 6 smoothed hankels, rmt= 2.85614, rsm= 1.42807 HNSMFT: 92 points in interval 2.85614 27.78442; q= 1.901364 E: -1.00000 -2.00000 -4.00000 -6.00000 -9.00000 -15.0000 C: -0.08670 31.66739 -873.111 8678.985 -60080.5 792921.8 r rho fit diff 2.856141 0.017927 0.017910 0.000017 3.667361 0.005108 0.005107 0.000001 4.708989 0.001104 0.001103 0.000001 6.046465 0.000162 0.000163 -0.000001 7.763819 0.000014 0.000014 0.000000 q(fit): 1.901364 rms diff: 0.000012 fit: r>rmt 1.901364 r<rmt 6.950187 qtot 8.851551 rho: r>rmt 1.901364 r<rmt 13.098636 qtot 15.000000 coretail: q=2.78e-4, rho(rmt)=4.41e-4. Fit with Hankel e=-29.908 coeff=4825| r rhoc fit 2.856141 0.00226844 0.00226844 3.002579 0.00107067 0.00107063 3.402370 0.00013619 0.00013627 3.855392 0.00001296 0.00001296 4.368733 0.00000089 0.00000089 4.950425 0.00000004 0.00000004 FREEAT: writing file basp0 FREEAT: estimate HAM_GMAX from RSMH: GMAX=4.4 (valence) 8.1 (local orbitals) Sum of reference energies: 0 Exit 0 LMFA CPU time: 0.295s Wall clock 0.332s 17:56:09 03.06.2014 on phpdl1.ph.kcl.ac.uk