[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Jinjan Ren
ren at uni-muenster.de
Fri Sep 2 13:54:46 CEST 2011
Dear Peter Blaha :
The energy of P is below. The P-s energy is -0.75.
I am not very clear about "Also once, you are scf, you may want to try to
reintroduce some LOs"
You mean after the first iteration of SCF, then I reintroduce the LOs" in the
.in1 file?
Best,
Jinjun Ren
CHA006: TOTAL CHARGE INSIDE SPHERE 6 = 1.692233
:PCS006: PARTIAL CHARGES SPHERE = 6
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 0.5092 0.7475 0.3333 0.0565 0.2630 0.2120 0.2726 0.0849 0.0731 0.0480
0.0799 0.0475
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
:EPL006: 0.2528 -0.7531 0.2529 -0.7190 0.0990 -1.3013 0.0372 -2.3263
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH006: 0.2564 0.2836 0.4947 0.4232 0.2343 0.5606 0.0193 0.5492
> 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
> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> --
> 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
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