This output was generated for this tutorial.
----------------------- START LMFA ----------------------- rdctrl: reading basis parameters from file basp file does not exist ... skipping read 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=78 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 6.5 5.5 5.5 Ql= 2.0 3.0 0.0 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=-3.251945 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 6d 0.01279 1.616 33.555 49.377* 0.999960 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 5d -2.00167 0.512 1.034 2.080 0.006842 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 eigenvalue sum: exact -3.25195 opt basis -3.25057 error 0.00138 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 0.00 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= 1.832943 E: -1.00000 -2.00000 -4.00000 -6.00000 -9.00000 -15.0000 C: 0.229218 18.70393 -173.227 857.9959 -3035.00 21128.62 r rho fit diff 2.856141 0.016078 0.016082 -0.000004 3.667361 0.004990 0.004990 0.000000 4.708989 0.001100 0.001100 0.000000 6.046465 0.000162 0.000162 0.000000 7.763819 0.000014 0.000014 0.000000 q(fit): 1.832943 rms diff: 0.000003 fit: r>rmt 1.832943 r<rmt 4.658086 qtot 6.491029 rho: r>rmt 1.832943 r<rmt 3.167057 qtot 5.000000 coretail: q=0.0235, rho(rmt)=0.0689. Fit with Hankel e=-9.614 coeff=471.25 r rhoc fit 2.856141 0.19185333 0.19185333 3.002579 0.12777499 0.12808304 3.402370 0.04193279 0.04201686 3.855392 0.01178997 0.01168623 4.368733 0.00278334 0.00269588 4.950425 0.00053919 0.00050314 5.609568 0.00008349 0.00007385 6.356475 0.00001003 0.00000826 7.202831 0.00000090 0.00000068 8.161879 0.00000006 0.00000004 FREEAT: writing file basp0 FREEAT: estimate HAM_GMAX from RSMH: GMAX=4.4 Sum of reference energies: 0 Exit 0 LMFA CPU time: 0.306s Wall clock 0.348s 17:50:12 03.06.2014 on phpdl1.ph.kcl.ac.uk