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