Dear Stefaan, I ran your case (exactly your input files) and had NO problems at all. The case converges quickly and smoothly.
One possibility: You have a memory error on one of your nodes ? Run a memory check utility and verify if the ghostbands occur always on the same node(s). Peter :ENE : ********** TOTAL ENERGY IN Ry = -268684.239053 :ENE : ********** TOTAL ENERGY IN Ry = -268684.238947 :ENE : ********** TOTAL ENERGY IN Ry = -268684.235192 :ENE : ********** TOTAL ENERGY IN Ry = -268684.235094 :ENE : ********** TOTAL ENERGY IN Ry = -268684.234985 :ENE : ********** TOTAL ENERGY IN Ry = -268684.234919 :ENE : ********** TOTAL ENERGY IN Ry = -268684.234905 :ENE : ********** TOTAL ENERGY IN Ry = -268684.234887 :ENE : ********** TOTAL ENERGY IN Ry = -268684.234869 homer:/area51/pblaha/lapw/tests/Ge-test-Peter> grep :dis *scf :DIS : CHARGE DISTANCE ( 0.0061557 for atom 1 spin 1) 0.0054303 :DIS : CHARGE DISTANCE ( 0.0060139 for atom 1 spin 1) 0.0053049 :DIS : CHARGE DISTANCE ( 0.0040872 for atom 10 spin 1) 0.0019545 :DIS : CHARGE DISTANCE ( 0.0027643 for atom 8 spin 1) 0.0015330 :DIS : CHARGE DISTANCE ( 0.0013487 for atom 1 spin 1) 0.0006925 :DIS : CHARGE DISTANCE ( 0.0002661 for atom 10 spin 1) 0.0002614 :DIS : CHARGE DISTANCE ( 0.0002132 for atom 10 spin 1) 0.0002028 :DIS : CHARGE DISTANCE ( 0.0001497 for atom 1 spin 1) 0.0001233 :DIS : CHARGE DISTANCE ( 0.0000427 for atom 1 spin 1) 0.0000246 Stefaan Cottenier schrieb: > Dear wien2k community, > > I want to come back to this thread, as I did not yet succeed to identify > what is really going on. > > To summarize the original problem: a crash in lapw2 for impurities in > Ge, with very large (actually ******) QTL-B warnings and (sometimes) > "Eigenvalues below" warnings in the preceding case.output1. > > Earlier suggestions from the mailing list: keep Ge-3p in the core, take > larger sphere sizes for Ge. This helps in some cases, but then the > problem reappears in very similar cases that were before running without > problem. > > I have now 2 test cases that show the problem, and that are as simple > and clean as possible. Both are a 64-atom supercell of pure bulk Ge (no > impurities), with the symmetry artificially lowered such that there are > 10 inequivalent positions. This is the diamond structure, with 4.71 au > between nearest neighbours. What I call case1 has Rmt=2.29 and RKM=8.01 > for all Ge atoms (Kmax=3.5), case2 has Rmt=2.34 and RKM=8.19 (again > Kmax=3.5). Ge-3p states are in the core, sphere sizes are larger than in > my previous post, and there is now only one element involved (Ge). In > case1, -in1new is used, in case2 not. I discuss both these cases > independently. They give more or less the same errors, although some > details of the errors are different. > > I do not succeed to reproduce this error in a smaller cell (e.g. the > 2-atom unit cell for the diamond structure). And it looks like the > problem is connected to the basis set size: often a small basis set > works (Kmax=2.5), but the problem appears when going to larger basis > sets as the Kmax=3.5 from the following two examples. > > Any hints on what is going wrong? > > Thanks, > Stefaan > > ---------------- > Case1 > ---------------- > This case (Rmt=2.29, RKM=8.01) was restored from a previous run, that > successfully finished at RKM=8.01 and without in1new. The only thing > that was changed for the present run, was to add -in1new 1. It crashes > right in the first iteration, with this error in case1.output2_4 (no > errors in the other 3 parts of this k-point parallel run): > > QTL-B VALUE .EQ. 1844.97972 in Band of energy -9.34906 ATOM= > 5 L= 2 > Check for ghostbands or EIGENVALUES BELOW XX messages > Adjust your Energy-parameters or use -in1new switch, check RMTs !!! > > There are no eigenvalues around -9.3 Ry, however, as can be seen in the > last iteration of the successful preceding run without -in1new: > > K= 0.12500 0.12500 0.12500 1 > :RKM : MATRIX SIZE 8335LOs: 896 RKM= 8.01 WEIGHT= 8.00 PGR: > EIGENVALUES ARE: > :EIG00001: -1.4769260 -1.4769260 -1.4769260 -1.4769258 > -1.4769257 > :EIG00006: -1.4769257 -1.4767479 -1.4767478 -1.4767478 > -1.4766416 > :EIG00011: -1.4766416 -1.4766416 -1.4766414 -1.4766414 > -1.4766414 > (--snip--) > > This -9.3 Ry rather lies in the region of the core state energies: > > 5.ATOM Ge4 7 CORE STATES > CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz > :FCO005: 5.ATOM 0.004 0.000 -0.004 > 0.000 > > :1S 005: 1S -804.696867125 Ry > :2S 005: 2S -100.093011168 Ry > :2PP005: 2P* -88.951919057 Ry > :2P 005: 2P -86.609329514 Ry > :3S 005: 3S -11.689696508 Ry > :3PP005: 3P* -8.017205664 Ry > :3P 005: 3P -7.702933865 Ry > > In the crashed iteration, there is an 'eigenvalues below' warning in > case1.output1_4 (not in the other 3 output1_* files): > > 1.9669005 1.9677156 1.9730728 1.9808975 1.9813078 > 1.9815618 1.9971970 1.9973338 1.9984643 > 1 EIGENVALUES BELOW THE ENERGY -10.00000 > ******************************************************** > > The automatically produced case1.in1c looks like this (only one atom > shown, all other are identical to this): > > .13832 5 0 global e-param with N other choices, napw > 0 -0.124 0.000 CONT 1 > 0 -0.421 0.000 CONT 1 > 1 0.129 0.000 CONT 1 > 2 0.106 0.000 CONT 1 > 2 -1.464 0.000 CONT 1 > > > ---------------- > Case2 > ---------------- > This case (Rmt=2.34, RKM=8.19) was started from scratch and fails in the > 20th iteration. In contrast to case1, no -in1new was ever used. > > These are the first few eigenvalues in the last successful iteration (we > will need them later): > > K= 0.12500 0.12500 0.12500 1 > :RKM : MATRIX SIZE 8335LOs: 896 RKM= 8.18 WEIGHT= 8.00 PGR: > EIGENVALUES ARE: > :EIG00001: -1.4742860 -1.4742754 -1.4742754 -1.4742486 > -1.4742368 > :EIG00006: -1.4742368 -1.4740887 -1.4740887 -1.4740748 > -1.4739971 > :EIG00011: -1.4739788 -1.4739788 -1.4739514 -1.4739514 > -1.4739368 > :EIG00016: -1.4737167 -1.4736918 -1.4736918 -1.4736907 > -1.4736581 > (--snip--) > > All Ge atoms show the expected linearization energies in case.scf: > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge8 > :e__0009: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E2_0009: E( 2)= -1.4700 E(BOTTOM)= -1.520 E(TOP)= -1.420 > APW+lo > :E2_0009: E( 2)= 0.3000 > LOCAL ORBITAL > :E0_0009: E( 0)= 0.3000 > APW+lo > :E1_0009: E( 1)= 0.3000 > APW+lo > > And this is a part from the case2.in1c file which was used: > > 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 2 -1.82 0.010 CONT 1 > 2 0.30 0.000 CONT 1 > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > > Now come the error messages: > > In case2.output2_4 (all other 3 parts of this parallel run are OK), the > last lines are: > > QTL-B VALUE .EQ. ********** in Band of energy -8.74304 ATOM= > 5 L= 2 > Check for ghostbands or EIGENVALUES BELOW XX messages > Adjust your Energy-parameters or use -in1new switch, check RMTs !!! > > As you see from the eigenvalues printed above, there are no eigenvalues > in this energy range. It looks like somehow a core state is taken to be > a valence state...? These are the core state energies from the last > succesful iteration: > > 2.ATOM Ge1 7 CORE STATES > CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz > :FCO002: 2.ATOM 1.042 0.438 0.945 > 0.000 > > :1S 002: 1S -804.692384118 Ry > :2S 002: 2S -100.089338022 Ry > :2PP002: 2P* -88.948124153 Ry > :2P 002: 2P -86.605547718 Ry > :3S 002: 3S -11.686854428 Ry > :3PP002: 3P* -8.014357627 Ry > :3P 002: 3P -7.700089629 Ry > > There were no 'Eigenvalues below' warnings in case2.output1_4, nor in > any of the other output1_* files: > > ==> case2.output1_4 <== > 1.9738566 1.9763199 1.9777164 1.9875908 1.9885665 > 1.9893026 1.9912437 > 0 EIGENVALUES BELOW THE ENERGY -10.00000 > ******************************************************** > > > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > _______________________________________________ > 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------