[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Sep 2 12:17:27 CEST 2011
Update your WIEN2k version!
If you use a newer version of WIEN2k, it will "detect" the core leakage
and offers to create a ".lcore" file, which will direct the run_lapw
script to call dstart with a special switch to overlap the core
densities and handle the leakage properly. (of course, this will not
account for any core-core interactions, but they still should be
negligible in this case).
I tried to run towards scf and had no problems after the modifications
of the in1c file mentioned previously.
Eventually, you may have to adjust the s-energy parameters manually,
since he EMIN/EMAX procedure does not work with these small spheres. In
particular the P-s energy should probably be reduced to eg. -1.2
(You find in :EPLxx the "mean" energies of each atom and angular
momentum und should use values close to them.
Also once, you are scf, you may want to try to reintroduce some LOs
(with properly set E-parameters by hand) to get a more accurate solution.
Am 02.09.2011 09:29, schrieb Jinjan Ren:
> Dear Peter Blaha :
> Your suggestions is very helpful. I have removed the LO-s of O
> and F. and reduced the number of exceptons. Now the scf has
> passed the first iterations. But the energy does'n converge.
> I am not very clear about the " treating the core leakage (because of
> these small spheres) with ".lcore".". I just set the E-core=-6. But
> there are leakage:
>
> WARNING: 0.013 P CORE electrons leak out of MT-sphere !!!!
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING: ORBITAL: 2P* -9.172 -9.141
> :WARNING: ORBITAL: 2P -9.104 -9.074
>
> :WARNING: 0.013 P CORE electrons leak out of MT-sphere !!!!
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING: ORBITAL: 2P* -9.172 -9.141
> :WARNING: ORBITAL: 2P -9.104 -9.074
> LSTART ENDS
> 1.376u 0.136s 0:01.80 83.3% 0+0k 2848+5720io 3pf+0w
>
>
> And then I did the next initialized calculation while do nothing about the
> leakage. after the initialized calculation was finished I started the run scf.
> But it does't converge. I set the k-point to 5. The E-top of P and O is always
> -200. What's problem do you think? Thanks in advance!
>
>
> QTL-B VALUE .EQ. 3.99876 in Band of energy -4.01626 ATOM= 7
> L= 0
> Most likely no ghostbands, but adjust Energy-parameters or use -in1new
>
>
> :WARN : QTL-B value eq. 4.00 in Band of energy -4.01626 ATOM= 7 L=
> 0
> :WARN : You should change the E-parameter in case.in1 or use -in1new switch
>
> :NOE : NUMBER OF ELECTRONS = 384.000
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.66916
>
>
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0001: E( 0)= 0.3000
> APW+lo
> :E0_0001: E( 0)= -2.5995 E(BOTTOM)= -2.873 E(TOP)= -2.326
> LOCAL ORBITAL
> :E1_0001: E( 1)= -0.5510 E(BOTTOM)= -0.918 E(TOP)= -0.184
> APW+lo
> :E1_0001: E( 1)= 0.3000
> LOCAL ORBITAL
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2
> :e__0002: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0002: E( 0)= 0.3000
> APW+lo
> :E0_0002: E( 0)= -2.6040 E(BOTTOM)= -2.878 E(TOP)= -2.330
> LOCAL ORBITAL
> :E1_0002: E( 1)= -0.5560 E(BOTTOM)= -0.924 E(TOP)= -0.188
> APW+lo
> :E1_0002: E( 1)= 0.3000
> LOCAL ORBITAL
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3
> :e__0003: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0003: E( 0)= 0.3000
> APW+lo
> :E0_0003: E( 0)= -2.5860 E(BOTTOM)= -2.860 E(TOP)= -2.312
> LOCAL ORBITAL
> :E1_0003: E( 1)= -0.5380 E(BOTTOM)= -0.906 E(TOP)= -0.170
> APW+lo
> :E1_0003: E( 1)= 0.3000
> LOCAL ORBITAL
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4
> :e__0004: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0004: E( 0)= 0.3000
> APW+lo
> :E0_0004: E( 0)= -2.5710 E(BOTTOM)= -2.845 E(TOP)= -2.297
> LOCAL ORBITAL
> :E1_0004: E( 1)= -0.5230 E(BOTTOM)= -0.890 E(TOP)= -0.156
> APW+lo
> :E1_0004: E( 1)= 0.3000
> LOCAL ORBITAL
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 1
> :e__0005: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0005: E( 0)= -0.7900 E(BOTTOM)= -1.130 E(TOP)= -200.000
> APW+lo
> :E0_0005: E( 0)= 0.3000
> LOCAL ORBITAL
> :E1_0005: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 2
> :e__0006: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0006: E( 0)= -0.7900 E(BOTTOM)= -1.120 E(TOP)= -200.000
> APW+lo
> :E0_0006: E( 0)= 0.3000
> LOCAL ORBITAL
> :E1_0006: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1
> :e__0007: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0007: E( 0)= -0.7370 E(BOTTOM)= -2.292 E(TOP)= 0.818
> APW+lo
> :E1_0007: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 2
> :e__0008: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0008: E( 0)= -0.7880 E(BOTTOM)= -2.352 E(TOP)= 0.776
> APW+lo
> :E1_0008: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
> :e__0009: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0009: E( 0)= -1.5500 E(BOTTOM)= -2.952 E(TOP)= -200.000
> APW+lo
> :E1_0009: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2
> :e__0010: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0010: E( 0)= -1.5500 E(BOTTOM)= -2.948 E(TOP)= -200.000
> APW+lo
> :E1_0010: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3
> :e__0011: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0011: E( 0)= -1.5500 E(BOTTOM)= -2.946 E(TOP)= -200.000
> APW+lo
> :E1_0011: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 4
> :e__0012: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0012: E( 0)= -1.5500 E(BOTTOM)= -2.930 E(TOP)= -200.000
> APW+lo
> :E1_0012: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 5
> :e__0013: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0013: E( 0)= -1.5500 E(BOTTOM)= -2.942 E(TOP)= -200.000
> APW+lo
> :E1_0013: E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 6
> :e__0014: OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0014: E( 0)= -1.5500 E(BOTTOM)= -2.944 E(TOP)= -200.000
> APW+lo
> :E1_0014: E( 1)= 0.3000
> APW+lo
>
> K= 0.25000 0.25000 0.50000 1
> :RKM : MATRIX SIZE 7070LOs: 296 RKM= 5.23 WEIGHT= 4.00 PGR:
> EIGENVALUES ARE:
> :EIG00001: -8.9989114 -6.9623086 -5.8835958 -4.8998285 -4.0162580
> :EIG00006: -3.4407743 -3.0985245 -2.5485820 -2.5459632 -2.5452487
> :EIG00011: -2.5449293 -2.5412798 -2.5407859 -2.5402441 -2.5393206
> :EIG00016: -2.5294409 -2.5268159 -2.5261959 -2.5257370 -2.5124166
> :EIG00021: -2.5118252 -2.5114086 -2.5110835 -2.2979616 -2.0299549
> :EIG00026: -1.5938617 -0.9498155 -0.9402155 -0.9361190 -0.9355618
> :EIG00031: -0.8911649 -0.8875439 -0.8846462 -0.8794067 -0.8192057
> :EIG00036: -0.7210537 -0.7186648 -0.7176970 -0.7170214 -0.7161596
> :EIG00041: -0.7136389 -0.7078872 -0.6961819 -0.6231568 -0.6163343
> :EIG00046: -0.6128720 -0.6114298 -0.6101033 -0.6081858 -0.6063529
>
> :EIG00051: -0.6053750 -0.6047059 -0.6045021 -0.6037124 -0.6010955
> :EIG00056: -0.5946723 -0.5925921 -0.5539764 -0.5376977 -0.5213500
> :EIG00061: -0.4945279 -0.4921595 -0.4889817 -0.4880729 -0.4878772
> :EIG00066: -0.4873301 -0.4867808 -0.4864471 -0.4859887 -0.4857136
> :EIG00071: -0.4853462 -0.4848357 -0.4843161 -0.4833914 -0.4829629
> :EIG00076: -0.4826381 -0.4825389 -0.4818096 -0.4812253 -0.4799082
> :EIG00081: -0.4796694 -0.4791744 -0.4783672 -0.4723484 -0.4720237
> :EIG00086: -0.4696087 -0.4694745 -0.4687867 -0.4684218 -0.4678033
> :EIG00091: -0.4672595 -0.4667084 -0.4653218 -0.4646136 -0.4639348
> :EIG00096: -0.4574713 -0.4556320 -0.4543259 -0.4537743 -0.4533559
>
> :EIG00101: -0.4529317 -0.4524896 -0.4519264 -0.4513166 -0.4505596
> :EIG00106: -0.4494947 -0.4367300 -0.3280972 -0.1641606 0.1398257
> :EIG00111: 0.2363010 0.2413325 0.2533112 0.2546949 0.2570969
> :EIG00116: 0.2611200 0.2630006 0.2798358 0.3237542 0.3759968
> :EIG00121: 0.3787923 0.3856421 0.3878401 0.3919727 0.3942585
> :EIG00126: 0.3999354 0.4057074 0.4093263 0.4143084 0.4153159
> :EIG00131: 0.4173022 0.4202346 0.4216190 0.4242890 0.4249954
> :EIG00136: 0.4263380 0.4304925 0.4321508 0.4362854 0.4423572
> :EIG00141: 0.4461750 0.4529963 0.4674517 0.4955164 0.5066492
> :EIG00146: 0.5136612 0.5175780 0.5223002 0.5265377 0.5320735
>
> :EIG00151: 0.5332140 0.5362369 0.5395946 0.5408086 0.5443874
> :EIG00156: 0.5468008 0.5496521 0.5540011 0.5551307 0.5570491
> :EIG00161: 0.5604268 0.5630138 0.5648350 0.5666980 0.5695573
> :EIG00166: 0.5723058 0.5745588 0.5782134 0.5811582 0.5824806
> :EIG00171: 0.5843751 0.5853171 0.5872098 0.5906267 0.5935396
> :EIG00176: 0.5967438 0.5995085 0.6020654 0.6038601 0.6059249
> :EIG00181: 0.6080386 0.6253465 0.6305958 0.6436597 0.6505270
> :EIG00186: 0.6540633 0.6593609 0.6620969 0.6643317 0.6658059
> :EIG00191: 0.6683303 0.6691636 0.6701669 0.6716258 0.6724714
> :EIG00196: 0.6740893 0.6776939 0.6792310 0.6811218 0.6825329
>
> :EIG00201: 0.6843388 0.6886190 0.6896780 0.6950443 0.7024032
> :EIG00206: 0.7178836 0.8191984 0.9313136 1.0722967 1.2743611
> :EIG00211: 1.2943247 1.3174060 1.3498151 1.3583374 1.3973266
> :EIG00216: 1.4021770 1.4184949 1.4241756 1.4435094 1.4576707
> :EIG00221: 1.4920395 1.4982545 1.5009663 1.5108582 1.5228400
> :EIG00226: 1.5292367 1.5342274 1.5388877 1.5496033 1.5548893
> :EIG00231: 1.5600313 1.5652913 1.5768051 1.5792261 1.5839459
> :EIG00236: 1.5850549 1.5957903 1.6006963 1.6087494 1.6140567
> :EIG00241: 1.6171208 1.6232298 1.6288320 1.6343353 1.6383349
> :EIG00246: 1.6417138 1.6451464 1.6509729 1.6582588 1.6602110
>
> :EIG00251: 1.6631628 1.6703695 1.6757152 1.6763278 1.6818246
> :EIG00256: 1.6881031 1.6936264 1.6951987 1.7060509 1.7142404
> :EIG00261: 1.7177274 1.7222551 1.7282183 1.7354755 1.7410395
> :EIG00266: 1.7507923 1.7564849 1.7625588 1.7711314 1.7760214
> :EIG00271: 1.7873594 1.7907505 1.7968585 1.8068373 1.8088141
> :EIG00276: 1.8229269 1.8289722 1.8363363 1.8430746 1.8529617
> :EIG00281: 1.8584324 1.8630500 1.8686526 1.8749897 1.8855531
> :EIG00286: 1.8897578 1.8991897 1.9030375 1.9058793 1.9191237
> :EIG00291: 1.9270891 1.9344264 1.9389741 1.9486459 1.9572261
> :EIG00296: 1.9598569 1.9748420 1.9829276 1.9881228 1.9911013
>
> :EIG00301: 1.9956107
> 24 EIGENVALUES BELOW THE ENERGY -9.00000
> ********************************************************
>
> :KPT : NUMBER OF K-POINTS: 1
> :WARN : WARNING: RKmax reduced due to NMATMAX
>
>
>
>
>
>
>
>
> cycle 37 (Fr 2. Sep 01:41:02 CEST 2011) (4/63 to go)
>
>> lapw0 (01:41:02) 59.635u 0.820s 1:00.80 99.4% 0+0k 3920+25984io
>> 5pf+0w
>> lapw1 -c (01:42:03) 1355.268u 3.516s 24:21.37 92.9% 0+0k
>> 1614432+90448io 25345pf+0w
>> lapw2 -c (02:06:25) 25.001u 1.004s 0:27.61 94.1% 0+0k 54152+29064io
>> 5pf+0w
>> lcore (02:06:53) 0.236u 0.080s 0:00.60 51.6% 0+0k 24208+3088io
>> 3pf+0w
>> mixer (02:06:54) 3.008u 0.884s 0:06.84 56.7% 0+0k 148216+44096io
>> 5pf+0w
> :ENERGY convergence: 0 0.0001 9.6716415000000000
> :CHARGE convergence: 0 0.001 .0129913
> ec cc and fc_conv 0 0 1
>
> cycle 38 (Fr 2. Sep 02:07:01 CEST 2011) (3/62 to go)
>
>> lapw0 (02:07:01) 59.611u 0.828s 1:00.88 99.2% 0+0k 3920+25984io
>> 5pf+0w
>> lapw1 -c (02:08:02) 1350.636u 3.572s 24:00.31 94.0% 0+0k
>> 1525992+90672io 23625pf+0w
>> lapw2 -c (02:32:03) 24.809u 0.936s 0:26.76 96.1% 0+0k 46904+29064io
>> 5pf+0w
>> lcore (02:32:30) 0.252u 0.060s 0:00.73 42.4% 0+0k 24216+3088io
>> 3pf+0w
>> mixer (02:32:31) 3.048u 0.828s 0:06.85 56.3% 0+0k 148336+44096io
>> 5pf+0w
> :ENERGY convergence: 0 0.0001 19.2592690000000000
> :CHARGE convergence: 0 0.001 .0101342
> ec cc and fc_conv 0 0 1
>
> cycle 39 (Fr 2. Sep 02:32:38 CEST 2011) (2/61 to go)
>
>> lapw0 (02:32:38) 59.943u 0.824s 1:01.04 99.5% 0+0k 3920+25984io
>> 5pf+0w
>> lapw1 -c (02:33:39) 1362.661u 3.572s 24:22.76 93.4% 0+0k
>> 1588784+90448io 24425pf+0w
>> lapw2 -c (02:58:03) 25.005u 0.868s 0:26.86 96.2% 0+0k 54800+29064io
>> 5pf+0w
>> lcore (02:58:30) 0.220u 0.084s 0:00.53 56.6% 0+0k 24208+3088io
>> 3pf+0w
>> mixer (02:58:31) 3.060u 0.828s 0:07.06 54.9% 0+0k 148456+44096io
>> 5pf+0w
> :ENERGY convergence: 0 0.0001 9.6387875000000000
> :CHARGE convergence: 0 0.001 .0133278
> ec cc and fc_conv 0 0 1
>
> cycle 40 (Fr 2. Sep 02:58:38 CEST 2011) (1/60 to go)
>
>> lapw0 (02:58:38) 59.411u 0.904s 1:00.62 99.4% 0+0k 3928+25984io
>> 5pf+0w
>> lapw1 -c (02:59:39) 1378.074u 3.428s 24:39.12 93.3% 0+0k
>> 1529864+90672io 23519pf+0w
>> lapw2 -c (03:24:19) 24.877u 0.912s 0:27.18 94.8% 0+0k 46672+29064io
>> 5pf+0w
>> lcore (03:24:46) 0.256u 0.068s 0:00.55 56.3% 0+0k 24216+3088io
>> 3pf+0w
>> mixer (03:24:47) 3.128u 0.756s 0:07.24 53.4% 0+0k 148568+44096io
>> 5pf+0w
> :ENERGY convergence: 0 0.0001 9.6445105000000000
> :CHARGE convergence: 0 0.001 .0100802
> ec cc and fc_conv 0 0 1
>
>> energy in SCF NOT CONVERGED
>
>> stop
>
>
>
>
>
>
>
>
>
> wrote on 2011-08-31:
>>> I have reomved the O-s and F-s LOs. But it stop at
>>> the first
>>> iteration.
>
>> This must be, because you corrupted the case.in1c file.
>
>> When you remove a LO line, you must also reduce the "number of
>> exceptons" one or two lines above !
>
>> PS: I tried this example with RMTs from setrmt; E-core =-6.0 and
>> treating the core leakage (because of these small spheres) with
>> ".lcore".
>> This will use dstart to deal correctly with the leakage.
>
>> Then I removed the s-LOs from case.in1c and it runs fine.
>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> _______________________________________________
> Wien mailing list
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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