This output is documented in FP tutorial.
----------------------- START LMF -----------------------
rdctrl: reset global max nl from 4 to 3
LMF: nbas = 1 nspec = 1 vn 7.10 verb 31,30
special
pot: XC:BH
auto: Pfloat:LDA Autoread: none
bz: metal(2), tetra, invit
Plat Qlat
0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000
0.500000 0.000000 0.500000 1.000000 -1.000000 1.000000
0.500000 0.500000 0.000000 1.000000 1.000000 -1.000000
alat = 7.606 Cell vol = 110.004125
LATTC: as= 2.000 tol=1.00E-08 alat= 7.60600 awald= 0.417
r1= 1.931 nkd= 135 q1= 5.817 nkg= 181
SGROUP: 1 symmetry operations from 0 generators
SYMLAT: Bravais system is cubic with 48 symmetry operations.
SYMCRY: crystal invariant under 48 symmetry operations for tol=1e-5
GROUPG: the following are sufficient to generate the space group:
i*r3(1,1,-1) r4x
i*r3(1,1,-1) r4x
MKSYM: found 48 space group operations ... includes inversion
BZMESH: 182 irreducible QP from 1728 ( 12 12 12 ) shift= T T T
TETIRR: sorting 10368 tetrahedra ... 876 inequivalent ones found
species data: augmentation density
spec rmt rsma lmxa kmxa lmxl rg rsmv kmxv foca rfoca
A 2.705 1.082 2 4 2 0.676 1.352 15 2 1.082
MSHSIZ: mesh has 10 x 10 x 10 divisions; length 0.538, 0.538, 0.538
generated from gmax = 7.0 a.u. : 609 vectors of 1000 (60%)
GVLIST: gmax = 7 a.u. created 609 vectors of 1000 (60%)
mesh has 10 x 10 x 10 divisions; length 0.538, 0.538, 0.538
SGVSYM: 30 symmetry stars found for 609 reciprocal lattice vectors
Makidx: hamiltonian dimensions Low, Int, High, Negl: 9 0 0 0
suham : 9 augmentation channels, 9 local potential channels Maximum lmxa=2
sugcut: make orbital-dependent reciprocal vector cutoffs for tol=1.0e-6
spec l rsm eh gmax last term cutoff
A 0* 1.80 -0.10 4.130 1.73E-06 137
A 1* 1.80 -0.10 4.344 1.42E-06 169
A 2 1.80 -0.10 4.561 6.08E-06 169
lmfp : no rst file ... try to overlap atomic densities
rdovfa: read and overlap free-atom densities (mesh density) ...
rdovfa: expected A, read A with rmt= 2.7049 mesh 345 0.025
ovlpfa: overlap smooth part of FA densities
site 1 spec 1 pos 0.0000 0.0000 0.0000 Qsmooth 3.433377
total smooth Q = 3.433377
Free atom and overlapped crystal site charges:
ib true(FA) smooth(FA) true(OV) smooth(OV) local
1 1.612448 2.045825 2.390247 2.823624 -0.433377
Smooth charge on mesh: 3.433377
Sum of local charges: -0.433377
Total valence charge: 3.000000
Sum of core charges: 10.000000
Sum of nuclear charges: -13.000000
Homogeneous background: 0.000000
Deviation from neutrality: 0.000000
--- BNDFP: begin iteration 1 of 10 ---
avg es pot at rmt= 0.483173 avg sphere pot= 0.205739 vconst=-0.483173
smooth rhoves 6.171491 charge 3.433377
smooth rhoeps = -1.966199 rhomu = -2.554857 avg vxc = -0.724066
foca rhoeps = -0.035122 rhomu = -0.010654 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: -0.000241
foca xc integrals for spillout charge: -0.000404 -0.000121
Energy terms: smooth local total
rhoval*vef -5.192262 -2.309177 -7.501439
rhoval*ves -0.748098 -4.219809 -4.967907
psnuc*ves 13.091081 -1874.393856 -1861.302775
utot 6.171491 -939.306832 -933.135341
rho*exc -2.001321 -33.444264 -35.445585
rho*vxc -2.600633 -44.184704 -46.785337
valence chg 3.433377 -0.433377 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.030492
subzi: tetrahedron integration of bands; tetrahedron integration of density
Replace ef0 with file ef=0.030492
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.7890 0.9031 0.9542 0.9542 1.1331 1.1331 1.1569 1.4828 1.4828
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7435 0.5751 0.8245 0.9166 1.1656 1.2667 1.2943 1.2996 1.4397
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6343 0.2645 0.5917 0.9314 0.9913 1.2019 1.3106 1.3752 1.6571
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5617 0.2148 0.3722 0.7998 1.0971 1.1446 1.2855 1.4811 1.7382
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5527 0.1339 0.4690 0.8083 1.0653 1.0977 1.3725 1.4449 1.7742
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.2953 0.0384 0.3629 0.4603 0.5074 0.7428 1.9529 2.0988 2.1112
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.3821 -0.0117 0.3701 0.5167 0.7673 1.2707 1.3952 1.7051 2.0135
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.6889 0.5108 0.6348 0.8437 0.9029 1.0528 1.4534 1.5079 1.6200
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.5980 0.1968 0.6648 0.7835 0.8151 1.2701 1.3129 1.4518 1.8002
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6252 0.3625 0.5089 0.7595 0.9005 1.0883 1.3867 1.5795 1.7393
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4357 0.2308 0.3122 0.3890 0.7675 0.9633 1.5711 1.9198 2.0105
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.1894 -0.1347 0.1984 0.3576 1.0007 1.2461 1.4760 1.5828 1.9197
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5075 0.2660 0.4097 0.4638 0.8034 0.9983 1.5018 1.8163 1.9486
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6434 0.2581 0.7209 0.8600 0.9377 1.2674 1.3004 1.3676 1.6665
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2495 -0.0013 0.1501 0.2987 1.1466 1.1670 1.3180 1.6541 1.9739
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1226 0.0145 0.0415 0.1962 0.9889 1.1540 1.4754 1.6158 2.1403
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5436 0.0419 0.7140 0.8270 0.8579 1.1648 1.3071 1.5286 1.8402
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.1828 -0.1237 0.1558 0.4142 0.8537 1.3468 1.4200 1.6888 1.9101
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.3820 -0.2209 0.8629 0.8629 0.9157 0.9157 1.1936 1.9205 1.9205
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.030492; 3.000000 electrons; D(Ef): 4.364
Sum occ. bands: -0.898024, incl. Bloechl correction: -0.007072
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.287716 2.508341 -0.220625
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.945660 -0.402361 3.810000 3.796517 3.500000 3.796517
1 0 1.086078 -0.241354 3.590000 3.569220 3.250000 3.569220
2 0 0.255978 -0.158563 3.250000 3.243971 3.147584 3.250000
Harris energy:
sumev= -0.898024 val*vef= -7.501439 sumtv= 6.603416
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.445585 utot= -933.135341 ehar= -483.838699
srhov: -4.181159 -2.805738 -6.986897 sumev= -0.898024 sumtv= 6.088873
Kohn-Sham energy:
sumtv= 6.088873 sumtc= 478.138810 ekin= 484.227684
rhoep= -35.401690 utot= -932.662078 ehks= -483.836084
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 0. RMS DQ=8.57e-3
charges: old new screened rms diff lin mix
smooth 3.433377 3.220627 3.220627 0.006468 3.220627
site 1 -0.433377 -0.220625 -0.220625 0.004896 -0.220625
AMIX: nmix=0 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=8.57e-3
add q= -0.000002 to preserve neutrality
unscreened rms difference: smooth 0.007281 local 0.004896
screened rms difference: smooth 0.006468 local 0.004896 tot 0.008572
iors : write restart file (binary, mesh density)
it 1 of 10 ehf= -0.292399 ehk= -0.289784
h ehf=-.2923995 ehk=-.2897842
--- BNDFP: begin iteration 2 of 10 ---
avg es pot at rmt= 0.495720 avg sphere pot= 0.213371 vconst=-0.495720
smooth rhoves 5.981821 charge 3.220625
smooth rhoeps = -1.784284 rhomu = -2.317709 avg vxc = -0.715067
foca rhoeps = -0.032107 rhomu = -0.009701 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: 0.001550
foca xc integrals for spillout charge: -0.000426 -0.000129
Energy terms: smooth local total
rhoval*vef -4.272701 -2.949392 -7.222093
rhoval*ves -0.998242 -3.704125 -4.702366
psnuc*ves 12.961884 -1873.874253 -1860.912368
utot 5.981821 -938.789189 -932.807367
rho*exc -1.816391 -33.607685 -35.424076
rho*vxc -2.359516 -44.397536 -46.757053
valence chg 3.220625 -0.220625 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.030492
subzi: tetrahedron integration of bands; tetrahedron integration of density
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.8117 0.8785 0.9298 0.9298 1.1059 1.1059 1.1298 1.4564 1.4564
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7662 0.5512 0.7998 0.8918 1.1384 1.2401 1.2698 1.2724 1.4143
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6569 0.2411 0.5674 0.9061 0.9673 1.1763 1.2852 1.3486 1.6302
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5843 0.1917 0.3482 0.7753 1.0720 1.1200 1.2604 1.4540 1.7109
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5753 0.1107 0.4451 0.7838 1.0407 1.0725 1.3469 1.4183 1.7466
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.3180 0.0156 0.3398 0.4359 0.4838 0.7181 1.9239 2.0674 2.0797
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.4047 -0.0347 0.3468 0.4923 0.7431 1.2457 1.3694 1.6773 1.9836
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.7116 0.4872 0.6103 0.8196 0.8778 1.0286 1.4264 1.4802 1.5929
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.6206 0.1735 0.6403 0.7590 0.7912 1.2448 1.2871 1.4248 1.7721
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6479 0.3392 0.4847 0.7352 0.8764 1.0635 1.3604 1.5517 1.7116
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4583 0.2078 0.2898 0.3639 0.7437 0.9387 1.5446 1.8903 1.9804
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.2117 -0.1580 0.1753 0.3333 0.9761 1.2211 1.4505 1.5569 1.8904
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5301 0.2430 0.3868 0.4391 0.7795 0.9736 1.4754 1.7873 1.9191
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6660 0.2347 0.6963 0.8351 0.9134 1.2416 1.2742 1.3416 1.6394
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2722 -0.0242 0.1272 0.2743 1.1215 1.1425 1.2932 1.6279 1.9440
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1453 -0.0070 0.0177 0.1712 0.9646 1.1293 1.4497 1.5900 2.1084
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5663 0.0187 0.6896 0.8021 0.8339 1.1395 1.2801 1.5029 1.8120
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.2052 -0.1470 0.1326 0.3900 0.8294 1.3215 1.3947 1.6621 1.8810
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.4046 -0.2440 0.8387 0.8387 0.8904 0.8904 1.1667 1.8918 1.8918
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.007610; 3.000000 electrons; D(Ef): 4.443
Sum occ. bands: -0.966278, incl. Bloechl correction: -0.007112
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.291888 2.505477 -0.213589
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.952851 -0.424633 3.796517 3.798173 3.500000 3.798173
1 0 1.085140 -0.263517 3.569220 3.570109 3.250000 3.570109
2 0 0.253897 -0.181705 3.250000 3.243385 3.147584 3.250000
Harris energy:
sumev= -0.966278 val*vef= -7.222093 sumtv= 6.255815
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.424076 utot= -932.807367 ehar= -483.836818
srhov: -4.189769 -2.914047 -7.103816 sumev= -0.966278 sumtv= 6.137538
Kohn-Sham energy:
sumtv= 6.137538 sumtc= 478.138810 ekin= 484.276349
rhoep= -35.405363 utot= -932.707602 ehks= -483.836617
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 1. RMS DQ=5.48e-4 last it=8.57e-3
charges: old new screened rms diff lin mix
smooth 3.220625 3.213591 3.213591 0.000561 3.213591
site 1 -0.220625 -0.213589 -0.213589 0.000211 -0.213589
AMIX: nmix=1 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=5.48e-4
tj:-0.03132
add q= -0.000002 to preserve neutrality
unscreened rms difference: smooth 0.000758 local 0.000211
screened rms difference: smooth 0.000561 local 0.000211 tot 0.000548
iors : write restart file (binary, mesh density)
it 2 of 10 ehf= -0.290518 ehk= -0.290317
From last iter ehf= -0.292399 ehk= -0.289784
diffe(q)= 0.001882 (0.000548) tol= 0.000001 (0.000010) more=T
i ehf=-.2905176 ehk=-.2903167
--- BNDFP: begin iteration 3 of 10 ---
avg es pot at rmt= 0.499036 avg sphere pot= 0.214067 vconst=-0.499036
smooth rhoves 6.008070 charge 3.213368
smooth rhoeps = -1.777599 rhomu = -2.308990 avg vxc = -0.714889
foca rhoeps = -0.031836 rhomu = -0.009615 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: 0.001548
foca xc integrals for spillout charge: -0.000428 -0.000129
Energy terms: smooth local total
rhoval*vef -4.218865 -2.937696 -7.156561
rhoval*ves -0.981802 -3.666052 -4.647854
psnuc*ves 12.997942 -1873.832180 -1860.834237
utot 6.008070 -938.749116 -932.741046
rho*exc -1.809435 -33.600993 -35.410428
rho*vxc -2.350441 -44.388581 -46.739022
valence chg 3.213368 -0.213368 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.00761
subzi: tetrahedron integration of bands; tetrahedron integration of density
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.8163 0.8733 0.9247 0.9247 1.0988 1.0988 1.1229 1.4508 1.4508
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7709 0.5460 0.7942 0.8864 1.1316 1.2335 1.2646 1.2657 1.4089
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6616 0.2361 0.5620 0.9001 0.9622 1.1703 1.2791 1.3421 1.6239
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5891 0.1868 0.3429 0.7697 1.0662 1.1147 1.2544 1.4473 1.7044
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5800 0.1058 0.4398 0.7782 1.0353 1.0667 1.3407 1.4119 1.7401
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.3228 0.0107 0.3349 0.4304 0.4788 0.7122 1.9173 2.0600 2.0724
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.4095 -0.0396 0.3418 0.4869 0.7378 1.2398 1.3635 1.6704 1.9769
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.7162 0.4822 0.6049 0.8144 0.8719 1.0229 1.4200 1.4733 1.5868
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.6253 0.1686 0.6348 0.7533 0.7861 1.2387 1.2812 1.4182 1.7656
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6525 0.3343 0.4793 0.7297 0.8712 1.0575 1.3543 1.5449 1.7050
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4631 0.2030 0.2850 0.3581 0.7386 0.9327 1.5384 1.8831 1.9734
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.2164 -0.1630 0.1704 0.3279 0.9705 1.2153 1.4445 1.5508 1.8836
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5349 0.2381 0.3819 0.4335 0.7744 0.9676 1.4693 1.7802 1.9122
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6707 0.2297 0.6908 0.8294 0.9081 1.2357 1.2676 1.3356 1.6332
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2769 -0.0291 0.1222 0.2688 1.1156 1.1371 1.2872 1.6217 1.9369
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1500 -0.0114 0.0126 0.1656 0.9593 1.1233 1.4439 1.5839 2.1010
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5710 0.0137 0.6841 0.7963 0.8287 1.1337 1.2733 1.4970 1.8056
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.2099 -0.1519 0.1276 0.3847 0.8240 1.3154 1.3889 1.6558 1.8743
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.4094 -0.2488 0.8334 0.8334 0.8846 0.8846 1.1600 1.8853 1.8853
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.002764; 3.000000 electrons; D(Ef): 4.471
Sum occ. bands: -0.980618, incl. Bloechl correction: -0.007127
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.293190 2.504877 -0.211687
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.955410 -0.429113 3.798173 3.798815 3.500000 3.798815
1 0 1.084711 -0.268120 3.570109 3.570573 3.250000 3.570573
2 0 0.253068 -0.186689 3.250000 3.243205 3.147584 3.250000
Harris energy:
sumev= -0.980618 val*vef= -7.156561 sumtv= 6.175943
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.410428 utot= -932.741046 ehar= -483.836720
srhov: -4.201921 -2.928766 -7.130687 sumev= -0.980618 sumtv= 6.150069
Kohn-Sham energy:
sumtv= 6.150069 sumtc= 478.138810 ekin= 484.288880
rhoep= -35.406258 utot= -932.719333 ehks= -483.836712
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 2. RMS DQ=1.29e-4 last it=5.48e-4
charges: old new screened rms diff lin mix
smooth 3.213368 3.211687 3.211687 0.000108 3.211687
site 1 -0.213368 -0.211687 -0.211687 0.000056 -0.211687
AMIX: nmix=2 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=1.29e-4
tj:-0.31536 0.00118
unscreened rms difference: smooth 0.000148 local 0.000056
screened rms difference: smooth 0.000108 local 0.000056 tot 0.000129
iors : write restart file (binary, mesh density)
it 3 of 10 ehf= -0.290420 ehk= -0.290412
From last iter ehf= -0.290518 ehk= -0.290317
diffe(q)= 0.000097 (0.000129) tol= 0.000001 (0.000010) more=T
i ehf=-.2904201 ehk=-.2904115
--- BNDFP: begin iteration 4 of 10 ---
avg es pot at rmt= 0.499766 avg sphere pot= 0.214297 vconst=-0.499766
smooth rhoves 6.013632 charge 3.211098
smooth rhoeps = -1.775602 rhomu = -2.306385 avg vxc = -0.714815
foca rhoeps = -0.031763 rhomu = -0.009592 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: 0.001549
foca xc integrals for spillout charge: -0.000429 -0.000129
Energy terms: smooth local total
rhoval*vef -4.203655 -2.932525 -7.136180
rhoval*ves -0.978447 -3.652460 -4.630907
psnuc*ves 13.005711 -1873.817366 -1860.811656
utot 6.013632 -938.734913 -932.721281
rho*exc -1.807364 -33.598918 -35.406283
rho*vxc -2.347741 -44.385803 -46.733544
valence chg 3.211098 -0.211098 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.002764
subzi: tetrahedron integration of bands; tetrahedron integration of density
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.8174 0.8719 0.9234 0.9234 1.0969 1.0969 1.1211 1.4494 1.4494
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7720 0.5447 0.7928 0.8850 1.1298 1.2318 1.2633 1.2639 1.4076
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6628 0.2349 0.5607 0.8986 0.9609 1.1688 1.2776 1.3404 1.6223
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5902 0.1856 0.3416 0.7683 1.0647 1.1133 1.2529 1.4456 1.7027
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5812 0.1045 0.4384 0.7768 1.0340 1.0652 1.3391 1.4102 1.7385
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.3239 0.0095 0.3337 0.4291 0.4776 0.7106 1.9157 2.0581 2.0705
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.4107 -0.0408 0.3405 0.4855 0.7364 1.2382 1.3620 1.6687 1.9752
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.7174 0.4809 0.6035 0.8131 0.8704 1.0214 1.4183 1.4715 1.5852
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.6265 0.1673 0.6334 0.7519 0.7849 1.2372 1.2797 1.4164 1.7639
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6537 0.3331 0.4779 0.7283 0.8699 1.0560 1.3527 1.5431 1.7034
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4643 0.2018 0.2838 0.3567 0.7373 0.9312 1.5368 1.8812 1.9716
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.2176 -0.1642 0.1691 0.3265 0.9691 1.2139 1.4430 1.5492 1.8818
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5360 0.2369 0.3807 0.4320 0.7731 0.9660 1.4677 1.7784 1.9104
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6719 0.2285 0.6894 0.8280 0.9067 1.2342 1.2659 1.3340 1.6316
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2781 -0.0302 0.1210 0.2675 1.1141 1.1357 1.2857 1.6201 1.9351
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1512 -0.0125 0.0113 0.1642 0.9580 1.1217 1.4424 1.5823 2.0991
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5722 0.0125 0.6827 0.7948 0.8275 1.1322 1.2715 1.4955 1.8039
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.2110 -0.1531 0.1263 0.3833 0.8226 1.3139 1.3875 1.6541 1.8725
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.4105 -0.2501 0.8320 0.8320 0.8831 0.8831 1.1582 1.8837 1.8837
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.001564; 3.000000 electrons; D(Ef): 4.479
Sum occ. bands: -0.984161, incl. Bloechl correction: -0.007131
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.293563 2.504715 -0.211152
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.956159 -0.430200 3.798815 3.799002 3.500000 3.799002
1 0 1.084576 -0.269256 3.570573 3.570705 3.250000 3.570705
2 0 0.252829 -0.187932 3.250000 3.243152 3.147584 3.250000
Harris energy:
sumev= -0.984161 val*vef= -7.136180 sumtv= 6.152019
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.406283 utot= -932.721281 ehar= -483.836734
srhov: -4.204610 -2.933144 -7.137754 sumev= -0.984161 sumtv= 6.153593
Kohn-Sham energy:
sumtv= 6.153593 sumtc= 478.138810 ekin= 484.292403
rhoep= -35.406509 utot= -932.722628 ehks= -483.836734
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 3. RMS DQ=6.44e-6 last it=1.29e-4
charges: old new screened rms diff lin mix
smooth 3.211098 3.211152 3.211152 0.000008 3.211152
site 1 -0.211098 -0.211152 -0.211152 0.000002 -0.211152
AMIX: condition of normal eqns >100000. Reducing nmix to 2
AMIX: condition of normal eqns >100000. Reducing nmix to 1
AMIX: nmix=1 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=6.44e-6
tj: 0.04593
unscreened rms difference: smooth 0.000011 local 0.000002
screened rms difference: smooth 0.000008 local 0.000002 tot 0.000006
iors : write restart file (binary, mesh density)
it 4 of 10 ehf= -0.290434 ehk= -0.290434
From last iter ehf= -0.290420 ehk= -0.290412
diffe(q)= -0.000014 (0.000006) tol= 0.000001 (0.000010) more=T
i ehf=-.2904344 ehk=-.2904343
--- BNDFP: begin iteration 5 of 10 ---
avg es pot at rmt= 0.499710 avg sphere pot= 0.214290 vconst=-0.499710
smooth rhoves 6.013141 charge 3.211176
smooth rhoeps = -1.775670 rhomu = -2.306475 avg vxc = -0.714818
foca rhoeps = -0.031767 rhomu = -0.009594 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: 0.001549
foca xc integrals for spillout charge: -0.000429 -0.000129
Energy terms: smooth local total
rhoval*vef -4.204378 -2.932919 -7.137297
rhoval*ves -0.978788 -3.653072 -4.631859
psnuc*ves 13.005069 -1873.818027 -1860.812957
utot 6.013141 -938.735549 -932.722408
rho*exc -1.807437 -33.599051 -35.406488
rho*vxc -2.347835 -44.385981 -46.733816
valence chg 3.211176 -0.211176 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.001564
subzi: tetrahedron integration of bands; tetrahedron integration of density
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.8174 0.8720 0.9235 0.9235 1.0970 1.0970 1.1212 1.4495 1.4495
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7719 0.5448 0.7929 0.8851 1.1299 1.2319 1.2634 1.2640 1.4077
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6627 0.2349 0.5607 0.8987 0.9610 1.1688 1.2776 1.3405 1.6224
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5902 0.1857 0.3416 0.7684 1.0648 1.1134 1.2530 1.4457 1.7028
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5811 0.1046 0.4385 0.7769 1.0340 1.0653 1.3392 1.4103 1.7386
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.3239 0.0096 0.3338 0.4291 0.4777 0.7107 1.9158 2.0582 2.0706
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.4106 -0.0408 0.3406 0.4856 0.7365 1.2383 1.3621 1.6687 1.9753
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.7173 0.4810 0.6036 0.8132 0.8705 1.0215 1.4184 1.4716 1.5853
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.6264 0.1674 0.6335 0.7520 0.7849 1.2372 1.2797 1.4165 1.7640
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6536 0.3331 0.4780 0.7284 0.8700 1.0561 1.3528 1.5432 1.7035
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4642 0.2019 0.2839 0.3568 0.7374 0.9313 1.5369 1.8813 1.9717
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.2175 -0.1641 0.1692 0.3266 0.9692 1.2140 1.4430 1.5493 1.8819
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5360 0.2369 0.3808 0.4321 0.7732 0.9661 1.4678 1.7785 1.9105
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6718 0.2285 0.6895 0.8281 0.9068 1.2343 1.2660 1.3341 1.6317
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2780 -0.0302 0.1211 0.2675 1.1142 1.1358 1.2858 1.6202 1.9352
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1512 -0.0125 0.0114 0.1643 0.9580 1.1218 1.4425 1.5824 2.0992
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5721 0.0126 0.6828 0.7949 0.8275 1.1323 1.2716 1.4955 1.8040
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.2110 -0.1531 0.1264 0.3834 0.8227 1.3140 1.3876 1.6542 1.8726
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.4105 -0.2500 0.8321 0.8321 0.8832 0.8832 1.1583 1.8838 1.8838
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.001637; 3.000000 electrons; D(Ef): 4.478
Sum occ. bands: -0.983943, incl. Bloechl correction: -0.007131
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.293549 2.504729 -0.211180
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.956139 -0.430124 3.799002 3.798997 3.500000 3.798997
1 0 1.084575 -0.269188 3.570705 3.570696 3.250000 3.570696
2 0 0.252835 -0.187864 3.250000 3.243153 3.147584 3.250000
Harris energy:
sumev= -0.983943 val*vef= -7.137297 sumtv= 6.153354
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.406488 utot= -932.722408 ehar= -483.836732
srhov: -4.204426 -2.932975 -7.137401 sumev= -0.983943 sumtv= 6.153457
Kohn-Sham energy:
sumtv= 6.153457 sumtc= 478.138810 ekin= 484.292268
rhoep= -35.406500 utot= -932.722500 ehks= -483.836732
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 4. RMS DQ=4.24e-7 last it=6.44e-6
charges: old new screened rms diff lin mix
smooth 3.211176 3.211181 3.211181 0.000001 3.211181
site 1 -0.211176 -0.211180 -0.211180 0.000000 -0.211180
AMIX: condition of normal eqns >100000. Reducing nmix to 2
AMIX: condition of normal eqns >100000. Reducing nmix to 1
AMIX: nmix=1 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=4.24e-7
tj:-0.06556
unscreened rms difference: smooth 0.000001 local 0.000000
screened rms difference: smooth 0.000001 local 0.000000 tot 0.000000
iors : write restart file (binary, mesh density)
it 5 of 10 ehf= -0.290432 ehk= -0.290432
From last iter ehf= -0.290434 ehk= -0.290434
diffe(q)= 0.000002 (0.000000) tol= 0.000001 (0.000010) more=T
i ehf=-.2904324 ehk=-.2904322
--- BNDFP: begin iteration 6 of 10 ---
avg es pot at rmt= 0.499706 avg sphere pot= 0.214289 vconst=-0.499706
smooth rhoves 6.013116 charge 3.211182
smooth rhoeps = -1.775674 rhomu = -2.306480 avg vxc = -0.714818
foca rhoeps = -0.031767 rhomu = -0.009594 charge = 0.042406
locpot:
site 1 z= 13.0 rmt= 2.70488 nr=345 a=0.025 nlml= 9 rg=0.676 Vfloat=T
sm core charge = 0.04181 (sphere) + 0.000596 (spillout) = 0.042406
potential shift to crystal energy zero: 0.001549
foca xc integrals for spillout charge: -0.000429 -0.000129
Energy terms: smooth local total
rhoval*vef -4.204423 -2.932968 -7.137391
rhoval*ves -0.978804 -3.653140 -4.631944
psnuc*ves 13.005036 -1873.818098 -1860.813062
utot 6.013116 -938.735619 -932.722503
rho*exc -1.807441 -33.599060 -35.406501
rho*vxc -2.347841 -44.385992 -46.733832
valence chg 3.211182 -0.211182 3.000000
core charge 10.000000 0.000000 10.000000
Charges: valence 3.00000 cores 10.00000 nucleii -13.00000
hom background 0.00000 deviation from neutrality: 0.00000
Read qp weights ... ef=0.001637
subzi: tetrahedron integration of bands; tetrahedron integration of density
bndfp: kpt 1 of 182, k= 0.04167 0.04167 0.04167
-0.8174 0.8720 0.9235 0.9235 1.0970 1.0970 1.1212 1.4495 1.4495
bndfp: kpt 11 of 182, k= 0.20833 -0.12500 -0.12500
-0.7719 0.5448 0.7929 0.8851 1.1299 1.2319 1.2634 1.2640 1.4077
bndfp: kpt 21 of 182, k= 0.37500 -0.29167 -0.12500
-0.6627 0.2350 0.5607 0.8987 0.9610 1.1688 1.2776 1.3405 1.6224
bndfp: kpt 31 of 182, k= 0.45833 -0.37500 -0.04167
-0.5902 0.1857 0.3416 0.7684 1.0648 1.1134 1.2530 1.4457 1.7028
bndfp: kpt 41 of 182, k= 0.45833 -0.37500 0.12500
-0.5811 0.1046 0.4385 0.7769 1.0340 1.0653 1.3392 1.4103 1.7386
bndfp: kpt 51 of 182, k= 0.04167 0.04167 0.87500
-0.3239 0.0096 0.3338 0.4291 0.4777 0.7107 1.9158 2.0582 2.0706
bndfp: kpt 61 of 182, k= -0.20833 0.29167 -0.70833
-0.4106 -0.0408 0.3406 0.4856 0.7365 1.2383 1.3621 1.6688 1.9753
bndfp: kpt 71 of 182, k= -0.04167 0.12500 -0.37500
-0.7173 0.4810 0.6036 0.8132 0.8705 1.0215 1.4184 1.4716 1.5853
bndfp: kpt 81 of 182, k= 0.45833 -0.20833 -0.20833
-0.6264 0.1674 0.6335 0.7520 0.7850 1.2372 1.2798 1.4165 1.7640
bndfp: kpt 91 of 182, k= 0.45833 -0.20833 -0.04167
-0.6536 0.3331 0.4780 0.7284 0.8700 1.0561 1.3528 1.5432 1.7035
bndfp: kpt 101 of 182, k= 0.04167 0.20833 0.70833
-0.4642 0.2019 0.2839 0.3568 0.7374 0.9313 1.5369 1.8813 1.9717
bndfp: kpt 111 of 182, k= 0.79167 -0.54167 0.12500
-0.2175 -0.1641 0.1692 0.3266 0.9692 1.2140 1.4430 1.5493 1.8819
bndfp: kpt 121 of 182, k= 0.04167 0.20833 -0.62500
-0.5360 0.2370 0.3808 0.4321 0.7732 0.9661 1.4678 1.7785 1.9105
bndfp: kpt 131 of 182, k= 0.20833 0.20833 0.37500
-0.6718 0.2285 0.6895 0.8281 0.9068 1.2343 1.2660 1.3341 1.6317
bndfp: kpt 141 of 182, k= -0.04167 0.45833 0.79167
-0.2780 -0.0302 0.1211 0.2675 1.1142 1.1358 1.2858 1.6202 1.9352
bndfp: kpt 151 of 182, k= 0.04167 0.37500 -0.95833
-0.1512 -0.0125 0.0114 0.1643 0.9580 1.1218 1.4425 1.5824 2.0992
bndfp: kpt 161 of 182, k= 0.29167 0.29167 0.45833
-0.5721 0.0126 0.6828 0.7949 0.8275 1.1323 1.2716 1.4956 1.8040
bndfp: kpt 171 of 182, k= 0.20833 0.37500 0.87500
-0.2110 -0.1531 0.1264 0.3834 0.8227 1.3140 1.3876 1.6542 1.8726
bndfp: kpt 181 of 182, k= 0.45833 0.45833 0.45833
-0.4105 -0.2500 0.8321 0.8321 0.8832 0.8832 1.1583 1.8838 1.8838
BZWTS : --- Tetrahedron Integration ---
BZINTS: Fermi energy: 0.001641; 3.000000 electrons; D(Ef): 4.478
Sum occ. bands: -0.983930, incl. Bloechl correction: -0.007131
Saved qp weights ...
... Generating total DOS
mkrout: Qtrue sm,loc local
1 2.293548 2.504729 -0.211181
Symmetrize density..
Make new boundary conditions for phi,phidot..
site 1 species 1:A
l idmod ql ebar pold ptry pfree pnew
0 0 0.956137 -0.430120 3.798997 3.798996 3.500000 3.798996
1 0 1.084576 -0.269184 3.570696 3.570696 3.250000 3.570696
2 0 0.252836 -0.187859 3.250000 3.243154 3.147584 3.250000
Harris energy:
sumev= -0.983930 val*vef= -7.137391 sumtv= 6.153461
sumec= 0.000000 cor*vef= 0.000000 ttcor= 478.138810
rhoeps= -35.406501 utot= -932.722503 ehar= -483.836732
srhov: -4.204414 -2.932968 -7.137381 sumev= -0.983930 sumtv= 6.153451
Kohn-Sham energy:
sumtv= 6.153451 sumtc= 478.138810 ekin= 484.292262
rhoep= -35.406500 utot= -932.722494 ehks= -483.836732
mixing: mode=A nmix=3 beta=1 elind=.867
mixrho: sought 3 iter from file mixm; read 4. RMS DQ=4.97e-8 last it=4.24e-7
charges: old new screened rms diff lin mix
smooth 3.211182 3.211182 3.211182 0.000000 3.211182
site 1 -0.211182 -0.211181 -0.211181 0.000000 -0.211181
AMIX: condition of normal eqns >100000. Reducing nmix to 2
AMIX: condition of normal eqns >100000. Reducing nmix to 1
AMIX: nmix=1 mmix=8 nelts=1462 beta=1 tm=5 rmsdel=4.97e-8
tj: 0.08813
unscreened rms difference: smooth 0.000000 local 0.000000
screened rms difference: smooth 0.000000 local 0.000000 tot 0.000000
iors : write restart file (binary, mesh density)
it 6 of 10 ehf= -0.290432 ehk= -0.290432
From last iter ehf= -0.290432 ehk= -0.290432
diffe(q)= 0.000000 (0.000000) tol= 0.000001 (0.000010) more=F
c ehf=-.2904324 ehk=-.2904322
Exit 0 LMF
CPU time: 2.036s Wall clock 2.078s 16:27:35 06.09.2013 on phpdl1.ph.kcl.ac.uk