[Wien] mbj on Diamond
Saeid Jalali
sjalali at phys.ui.ac.ir
Mon Oct 11 11:24:11 CEST 2010
Dear Fabien,
Thank you very much for your reply and helpful comment.
Is it expected or possible to be increased the number of energy eigenvalue
per k-point by the mbj potential, i.e., indxc=28, compared to the regular
potential energy, e.g., indxc=13, so that even one sometimes (for heavy
systems) needs to redimension the NUME and NMATMAX in SRC_lapw1/param.inc?
I got the following error by the mbj indxc=28 potential:
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -7.76593
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000
'FERMI' - ENERGY OF UPPER BOUND : 3.29132
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 6.00000
'FERMI' - ADD 6.00000
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.750
'FERMI' - NOS **************************************************
** testerror: Error in Parallel LAPW2
This is in the case that its regular GGA has been already well converged.
I changed the Fermi method to TEMP too. But it does not solve the problem. I
changed the NUME and MATMAX parameters in lapw1 and recompile the single
lapw1. But, our problem is not solved. We changed the Emin and Emax at the
end of case.in1. But got ghost band problem.
Our in1 file is:
WFFIL EF=0.05316 (WFFIL, WFPRI, ENFIL, SUPWF)
6.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
-.1468 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -0.78 0.002 CONT 1
0 -.1468 0.000 CONT 1
1 -.1468 0.000 CONT 1
-.1468 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -0.78 0.002 CONT 1
0 -.1468 0.000 CONT 1
1 -.1468 0.000 CONT 1
-.1468 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -0.78 0.002 CONT 1
0 -.1468 0.000 CONT 1
1 -.1468 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.5 164 emin/emax/nband #red
The in2 file is:
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 240.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3
-3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2
5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6
5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3
-3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2
5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6
5 -6 5 6 6 -6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4
5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
16.00 GMAX
NOFILE FILE/NOFILE write recprlist
The inm is:
MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20 mixing FACTOR for BROYD/PRATT scheme
1.00 1.00 PW and CLM-scaling factors
9999 8 idum, HISTORY
The eigenvales including WARNING in the scf file:
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 7931LOs: 300 RKM= 5.97 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
:EIG00001: -4.8040017 -4.8040017 -1.2854438 -1.2454497
-1.2454497
:EIG00006: -1.2454497 -1.1903699 -1.1903699 -1.1903699
-1.1567983
:EIG00011: -1.1567983 -1.0922721 -1.0922721 -1.0922721
-1.0913508
:EIG00016: -1.0790547 -1.0427820 -1.0427820 -1.0427820
-0.9625234
:EIG00021: -0.9625234 -0.9625234 -0.9387655 -0.9387655
-0.9387655
:EIG00026: -0.9334508 -0.9334508 -0.8936933 -0.8398049
-0.8398049
:EIG00031: -0.8241091 -0.8241091 -0.8241091 -0.8138516
-0.8138516
:EIG00036: -0.8138516 -0.7832328 -0.7832328 -0.7832328
-0.7110897
:EIG00041: -0.7110897 -0.7110897 -0.6870820 -0.6870820
-0.6870820
:EIG00046: -0.6381379 -0.6381379 -0.6280242 -0.6280242
-0.6280242
:EIG00051: -0.6105121 -0.5179490 -0.5179490 -0.5179490
-0.4944974
:EIG00056: -0.4844923 -0.4844923 -0.4844923 -0.4186120
-0.4186120
:EIG00061: -0.4145042 -0.4145042 -0.4145042 -0.4033173
-0.4033173
:EIG00066: -0.4033173 -0.3426206 -0.3392328 -0.3392328
-0.3392328
:EIG00071: -0.3360606 -0.3279088 -0.3279088 -0.3279088
-0.3214888
:EIG00076: -0.3214888 -0.3214888 -0.3208912 -0.3208912
-0.2555301
:EIG00081: -0.2555301 -0.2555301 -0.2495162 -0.2495162
-0.2495162
:EIG00086: -0.2457467 -0.2457467 -0.2457467 -0.2362478
-0.2192768
:EIG00091: -0.2192768 -0.2192768 -0.2094019 -0.2094019
-0.2094019
:EIG00096: -0.2027408 -0.2027408 -0.1780417 -0.1643025
-0.1643025
:EIG00101: -0.1494252 -0.1494252 -0.1494252 -0.1224836
-0.1154999
:EIG00106: -0.1154999 -0.1105294 -0.1105294 -0.1105294
-0.0820582
:EIG00111: -0.0820582 -0.0820582 -0.0372743 -0.0372743
-0.0372743
:EIG00116: 0.0460481 0.0460481 0.0471498 0.0471498
0.0471498
:EIG00121: 0.0599816 0.0599816 0.0599816 0.0658545
0.1162376
:EIG00126: 0.1162376 0.1617697 0.1617697 0.1617697
0.2617057
:EIG00131: 0.2617057 0.2617057 0.3166952 0.3206340
0.3206340
:EIG00136: 0.3206340 0.4053024 0.4053024 0.4053024
0.4106945
:EIG00141: 0.4106945 0.4106945 0.4377290 0.4377290
0.5052705
:EIG00146: 0.5052705 0.5199341 0.5199341 0.5199341
0.5323136
:EIG00151: 0.5751366 0.5817461 0.5846729 0.5846729
0.5846729
:EIG00156: 0.5975078 0.5975078 0.5975078 0.6710860
0.6710860
:EIG00161: 0.6710860 0.6784739 0.6784739 0.6784739
0.7011211
:EIG00166: 0.7130321 0.7130321 0.7130321 0.7167712
0.7167712
:EIG00171: 0.7170768 0.7781038 0.7781038 0.7781038
0.7862156
:EIG00176: 0.7862156 0.7862156 0.7991555 0.7991555
0.7991555
:EIG00181: 0.8070222 0.8113526 0.8113526 0.8113526
0.8189525
:EIG00186: 0.8232969 0.8232969 0.8232969 0.8643637
0.8643637
:EIG00191: 0.8643637 0.8756079 0.8756079 0.8756079
0.8786695
:EIG00196: 0.8786695 0.9101446 0.9101446 0.9214772
0.9214772
:EIG00201: 0.9214772 0.9365570 0.9365570 0.9365570
0.9683642
:EIG00206: 0.9750506 0.9750506 0.9750506 1.0116442
1.0116442
:EIG00211: 1.0116442 1.0270411 1.0270411 1.0635439
1.0635439
:EIG00216: 1.0635439 1.0752162 1.0752162 1.0752162
1.0933553
:EIG00221: 1.1112870 1.1112870 1.1195661 1.1195661
1.1195661
:EIG00226: 1.1220357 1.1375314 1.1375314 1.1375314
1.1565534
:EIG00231: 1.1565534 1.1948029 1.1948029 1.1948029
1.1969876
:EIG00236: 1.2111975 1.2111975 1.2122511 1.2122511
1.2122511
:EIG00241: 1.2365035 1.2365035 1.2365035 1.2636473
1.2636473
:EIG00246: 1.2675742 1.2675742 1.2675742 1.2825280
1.2825280
:EIG00251: 1.2825280 1.3033662 1.3033662 1.3033662
1.3052373
:EIG00256: 1.3052373 1.3052373 1.3100171 1.3100171
1.3100171
:EIG00261: 1.3103575 1.3103575 1.3250533 1.3260473
1.3435142
:EIG00266: 1.3435142 1.3435142 1.3449798 1.3449798
1.3449798
:EIG00271: 1.3599345 1.3599345 1.3599345 1.3667031
1.3764995
:EIG00276: 1.3764995 1.3764995 1.3998946 1.4080155
1.4080155
:EIG00281: 1.4127101 1.4127101 1.4127101 1.4215032
1.4227752
:EIG00286: 1.4227752 1.4227752 1.4238059 1.4386811
1.4386811
:EIG00291: 1.4386811 1.4714506 1.4714506 1.4714506
1.4893444
:EIG00296: 1.4893444 1.4893444 1.4936068 1.4936068
1.4997021
:EIG00301: 1.4997021 1.4997021 1.5039987 1.5039987
1.5081301
:EIG00306: 1.5081301 1.5081301 1.5444921 1.5444921
1.5444921
:EIG00311: 1.5552193 1.5588776 1.5588776 1.5588776
1.5633496
:EIG00316: 1.5633496 1.5660518 1.5660518 1.5660518
1.5808073
:EIG00321: 1.5808073 1.5808073 1.6075873 1.6082282
1.6082282
:EIG00326: 1.6082282 1.6097019 1.6097019 1.6174912
1.6174912
:EIG00331: 1.6174912 1.6360572 1.6467695 1.6569529
1.6569529
:EIG00336: 1.6569529 1.6695613 1.6695613 1.6695613
1.6786069
:EIG00341: 1.6786069 1.6942606 1.6942606 1.6942606
1.7008118
:EIG00346: 1.7008118 1.7008118 1.7184238 1.7184238
1.7184238
:EIG00351: 1.7248059 1.7248059 1.7248059 1.7680160
1.7680160
:EIG00356: 1.7680160 1.7752442 1.7774552 1.7774552
1.7774552
:EIG00361: 1.7918220 1.7918220 1.8143787 1.8311056
1.8311056
:EIG00366: 1.8311056 1.8353766 1.8353766 1.8353766
1.8386043
:EIG00371: 1.8420824 1.8420824 1.8420824 1.8548089
1.8799195
:EIG00376: 1.8967313 1.8967313 1.8967313 1.9118822
1.9118822
:EIG00381: 1.9118822 1.9399360 1.9399360 1.9399360
1.9407652
:EIG00386: 1.9856578 1.9856578 2.0018134 2.0059686
2.0059686
:EIG00391: 2.0059686 2.0229087 2.0229087 2.0229087
2.0417432
:EIG00396: 2.0417432 2.0451417 2.0641440 2.0641440
2.0641440
:EIG00401: 2.0651794 2.0651794 2.0651794 2.0689619
2.0689619
:EIG00406: 2.0689619 2.0950959 2.0950959 2.0984637
2.0984637
:EIG00411: 2.0984637 2.1066554 2.1297185 2.1297185
2.1297185
:EIG00416: 2.1398067 2.1398067 2.1467015 2.1472979
2.1472979
:EIG00421: 2.1472979 2.1486511 2.1486511 2.1486511
2.1705913
:EIG00426: 2.1744992 2.1744992 2.1801293 2.1801293
2.1801293
:EIG00431: 2.2046377 2.2046377 2.2046377 2.2088667
2.2088667
:EIG00436: 2.2103068 2.2103068 2.2103068 2.2312444
2.2312444
:EIG00441: 2.2312444 2.2490468 2.2490468 2.2490468
2.2924740
:EIG00446: 2.2924740 2.2924740 2.3012085 2.3012085
2.3012085
:EIG00451: 2.3017394 2.3017394 2.3245068 2.3245068
2.3245068
:EIG00456: 2.3292883 2.3292883 2.3344118 2.3562918
2.3562918
:EIG00461: 2.3605223 2.3605223 2.3605223 2.3635435
2.3635435
:EIG00466: 2.3635435 2.3804093 2.3932908 2.3932908
2.3932908
:EIG00471: 2.4248409 2.4248409 2.4248409 2.4381372
2.4453597
:EIG00476: 2.4453597 2.4453597 2.4468270 2.4468270
2.4502580
:EIG00481: 2.4502580 2.4502580 2.4753711 2.4753711
2.4753711
:EIG00486: 2.4845264 2.4845264 2.4845264 2.4968249
2.5029630
:EIG00491: 2.5029630 2.5029630 2.5101853 2.5101853
2.5101853
:EIG00496: 2.5348129 2.5348129 2.5427454 2.5427454
2.5587680
:EIG00501: 2.5664946 2.5664946 2.5664946 2.5667104
2.5667104
:EIG00506: 2.5667104 2.5946147 2.5946147 2.5946147
2.6009230
:EIG00511: 2.6009230 2.6009230 2.6096057 2.6096057
2.6096057
:EIG00516: 2.6274121 2.6335252 2.6335252 2.6707109
2.6743467
:EIG00521: 2.6743467 2.6743467 2.6930078 2.6930078
2.6930078
:EIG00526: 2.6942501 2.6942501 2.6942501 2.7067891
2.7067891
:EIG00531: 2.7067891 2.7150016 2.7183568 2.7183568
2.7223162
:EIG00536: 2.7223162 2.7223162 2.7251623 2.7251623
2.7251623
:EIG00541: 2.7549218 2.7549218 2.7549218 2.7675221
2.7675221
:EIG00546: 2.7743092 2.7743092 2.7743092 2.7941588
2.8007170
:EIG00551: 2.8259166 2.8259166 2.8259166 2.8294216
2.8294216
:EIG00556: 2.8294216 2.8538051 2.8538051 2.8538051
2.8605442
:EIG00561: 2.8605442 2.8708739 2.8708739 2.8817371
2.8817371
:EIG00566: 2.8817371 2.8833268 2.8916190 2.8916190
2.8916190
:EIG00571: 2.9027332 2.9027332 2.9027332 2.9099668
2.9099668
:EIG00576: 2.9099668 2.9206256 2.9206256 2.9206256
2.9434021
:EIG00581: 2.9651174 2.9651174 2.9651174 2.9733825
2.9733825
:EIG00586: 2.9767848 2.9779685 2.9779685 2.9779685
3.0018867
:EIG00591: 3.0018867 3.0018867 3.0316073 3.0316073
3.0316073
:EIG00596: 3.0339110 3.0339110 3.0339110 3.0374791
3.0374791
:EIG00601: 3.0688108 3.0694077 3.0694077 3.0694077
3.0772960
:EIG00606: 3.0772960 3.0772960 3.0995343 3.0995343
3.0995343
:EIG00611: 3.1104655 3.1104655 3.1209280 3.1209280
3.1235243
:EIG00616: 3.1259573 3.1259573 3.1259573 3.1280830
3.1280830
:EIG00621: 3.1280830 3.1562814 3.1562814 3.1562814
3.1601628
:EIG00626: 3.1642783 3.1642783 3.1642783 3.1723905
3.1723905
:EIG00631: 3.1878225 3.1878225 3.1878225 3.1950824
3.1950824
:EIG00636: 3.1950824 3.1979426 3.1979426 3.2176553
3.2176553
:EIG00641: 3.2176553 3.2182536 3.2182536 3.2182536
3.2551476
:EIG00646: 3.2551476 3.2551476 3.2631925 3.2688634
3.2751480
:EIG00651: 3.2751480 3.2751480 3.2853055 3.2853055
3.2853055
:EIG00656: 3.2933250 3.2933250 3.2971713 3.2971713
3.2971713
:EIG00661: 3.3060324 3.3060324 3.3060324 3.3168299
3.3168299
:EIG00666: 3.3168299 3.3266024 3.3266024 3.3310846
3.3310846
:EIG00671: 3.3310846 3.3457525 3.3457525 3.3457525
3.3490175
:EIG00676: 3.3490175 3.3490175 3.3560828 3.3752043
3.3752043
:EIG00681: 3.3877087 3.3879939 3.3879939 3.4025238
3.4025238
:EIG00686: 3.4025238 3.4120875 3.4120875 3.4120875
3.4154223
:EIG00691: 3.4154223 3.4174213 3.4174213 3.4174213
3.4302077
:EIG00696: 3.4302077 3.4302077 3.4363677 3.4363677
3.4363677
:EIG00701: 3.4364674 3.4571950 3.4571950 3.4571950
3.4735165
:EIG00706: 3.4735165 3.4744006 3.4837733 3.4837733
3.4837733
:WAR : 16 EIGENVALUES BELOW THE ENERGY -9.00000
********************************************************
:WAR : 16 EIGENVALUES BELOW THE ENERGY -9.00000
:WAR : 16 EIGENVALUES BELOW THE ENERGY -9.00000
:WAR : 16 EIGENVALUES BELOW THE ENERGY -9.00000
:KPT : NUMBER OF K-POINTS: 8
:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
Bandranges (emin - emax) and occupancy:
:BAN00111: 111 -0.091356 -0.082058 2.00000000
:BAN00112: 112 -0.083779 -0.077933 2.00000000
:BAN00113: 113 -0.065531 -0.037274 2.00000000
:BAN00114: 114 -0.057384 -0.037274 2.00000000
:BAN00115: 115 -0.052125 -0.034143 2.00000000
:BAN00116: 116 0.003567 0.046048 2.00000000
:BAN00117: 117 0.014187 0.046048 2.00000000
:BAN00118: 118 0.021820 0.047150 2.00394794
:BAN00119: 119 0.032714 0.053761 1.98565987
:BAN00120: 120 0.044478 0.053950 1.93026097
:BAN00121: 121 0.050308 0.062838 0.08013122
:BAN00122: 122 0.059982 0.087396 0.00000000
:BAN00123: 123 0.059982 0.105238 0.00000000
:BAN00124: 124 0.065855 0.113794 0.00000000
:BAN00125: 125 0.111607 0.127183 0.00000000
:BAN00126: 126 0.116238 0.140551 0.00000000
Energy to separate low and high energystates: -0.46861
:NOE : NUMBER OF ELECTRONS = 240.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.05316
:GMA : POTENTIAL AND CHARGE CUT-OFF 16.00 Ry**.5
Our problem is simply this that the GGA works fine for our case but the mbj,
why?
This is in the case that we could use the mbj for diamond. So the problem
cannot be due to the compilation.
OS: FC 13 and FC 10
WIEN2k: Version 10.1
Compiler: intel ifort 11.1 and the mkl therein.
4 cores PC, 8 GB Ram
Any comments will be highly appreciated.
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4176
Fax No. :+98-0311-793 2409
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
>tran at theochem.tuwien.ac.at
>Sent: Monday, October 11, 2010 10:11 AM
>To: A Mailing list for WIEN2k users
>Subject: *** SPAM *** [6.7] Re: [Wien] mbj on Diamond
>
>Yes, the purpose of the GGA calculation is just to produce necessary
>files
>and it does not matter which GGA is used and if this calculation is
>converged or not.
>
>On Sat, 9 Oct 2010, Saeid Jalali wrote:
>
>> We calculated the band gap of diamond (as an example) within the mbj
>> potential functional in two different procedures:
>>
>> In the first procedure, we exactly followed the steps discussed in
>the
>> usersguide and found significant improvement on the band gap:
>>
>>
>>
>> In the second procedure, we before saving the regular GGA calculation
>> executed the dstart program, i.e., x dstart, and then followed exactly
>the
>> reaming steps as discussed in the usersguide. The band gap within the
>> second procedure is exactly similar to the first procedure. This shows
>that
>> (?) the regular calculation is just to produce necessary files and its
>> converged results may not be very important (?) for the remaining mbj
>> calculations. In this case, one may (?} only run the regular GGA
>calculation
>> for one cycle, which can save efficiently the time for heavy cases.
>>
>>
>>
>> We ran the dstart to reproduce the starting charge density and as a
>result
>> destroy the converged case.clmsum. In this case, we hope to avoid the
>jump
>> in :DIS due to the new mbj potential indxc=28 compared to the :DIS in
>two
>> last cycles of the regular calculations as discussed in my last
>unregarded
>> contribution (maybe due to not enough information) to the mailing
>list.
>>
>>
>>
>> Sincerely yours,
>>
>> S. Jalali
>>
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> Saeid Jalali Asadabadi,
>>
>> Department of Physics, Faculty of Science,
>>
>> University of Isfahan (UI), Hezar Gerib Avenue,
>>
>> 81744 Isfahan, Iran.
>>
>> Phones:
>>
>> Dep. of Phys. :+98-0311-793 2435
>>
>> Office :+98-0311-793 4176
>>
>> Fax No. :+98-0311-793 2409
>>
>> E-mail :sjalali at phys.ui.ac.ir
>>
>> :sjalali at sci.ui.ac.ir
>>
>> :sjalali at mailaps.org
>>
>> :saeid.jalali.asadabadi at gmail.com
>>
>> :s_jalali_a at yahoo.com
>>
>> Homepage :http://sci.ui.ac.ir/~sjalali
>>
>> www :http://www.ui.ac.ir
>>
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>>
>>
>>
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