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