[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Jinjan Ren
ren at uni-muenster.de
Fri Sep 2 09:29:20 CEST 2011
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
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