[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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