[Wien] SYEVX failed

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Oct 17 12:31:48 CEST 2008 

As you correctly noticed yourself, SO must not have any influence on lapw1
in the first cycle.
If I understand you correctly, only EMAX has been changed.
So the first test would be to switch this back.

Next I'd advise to download the newest release 8.3, since in particular for the
mpi-version some changes and fixes were made.

(I think I remember vaguely such an error message some time ago)
 > { 0, 0}: On entry to PZSTEIN parameter number 4 had an illegal value
 > info in pzheevx16 5 2 1
 > { 0, 0}: On entry to PZUNMTR parameter number 5 had an illegal value
 > SEP INFO = 5

Yongsheng Zhang schrieb:
> Dear all,
> 
> Recently, I meet an annoying problem, and hope you can help me out. It's
> WIEN2K_08.1 version, released on 14/12/2007.
> 
> In order to compare with the result given by other code, I add the
> spin-orbital coupling (SOC) on a V-trimer system. The trimer is put in a
> (17x18x19) Bohr box, and the basis sets are: 20 Ry energy cutoff, 1-k
> point. Firstly, I run the normal self-consistency without SOC, and the
> system is converged very well. But the problem is occurred when I am
> trying to add SOC.
> 
> I used "initso" to setup the SOC calculation, added a LO on one of V
> atom in *case.inso file*,
> 
> WFFIL
> 4 1 0 llmax,ipr,kpot
> -10.0000 1.50000 emin,emax (output energy window)
> 0. 0. 1. direction of magnetization (lattice vectors)
> 1 number of atoms for which RLO is added
> 1 -2.94 0.000 atom number,e-lo,de (case.in1), repeat NX times
> 1 2 number of atoms for which SO is switch off; atoms
> 2 3
> 
> and increased Emax to 8 Ry in the *case.in1c file.*
> 
> WFFIL (WFPRI, SUPWF)
> 7.42 12 6 (R-MT*K-MAX; MAX L IN WF, V-NMT
> -0.35779 5 0 global e-param with N other choices, napw
> 0 -0.253 0.000 CONT 1
> 0 -4.787 0.002 STOP 1
> 1 -0.279 0.000 CONT 1
> 1 -2.880 0.000 CONT 1
> 2 -0.245 0.000 CONT 1
> -0.35779 5 0 global e-param with N other choices, napw
> 0 -0.254 0.000 CONT 1
> 0 -4.789 0.002 STOP 1
> 1 -0.280 0.000 CONT 1
> 1 -2.882 0.000 CONT 1
> 2 -0.245 0.000 CONT 1
> -0.35779 5 0 global e-param with N other choices, napw
> 0 -0.301 0.000 CONT 1
> 0 -4.844 0.002 STOP 1
> 1 -0.267 0.000 CONT 1
> 1 -2.929 0.000 CONT 1
> 2 -0.218 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -10.0 8.0 49 emin/emax/nband
> 
> Then, I submitted the job to one node power5 machine (8 processors per
> node) using MPI parallel just as I did the calculation without SOC. *The
> command line is*:
> 
> /p5/batch/yzhang/wien_p5-08/runsp_c_lapw -so -p -i 99 -cc 0.0001 -in1new 3
> 
> *The .machines file is*
> 1:host1:8
> lapw0:host1:8
> 
> Unfortunately, the lapw1 was crashed in the first iteration with the
> following errors:
> 
> *In the job's output file: *
> 7:STOP LAPW0 END
> 6:STOP LAPW0 END
> 1:STOP LAPW0 END
> 2:STOP LAPW0 END
> 4:STOP LAPW0 END
> 5:STOP LAPW0 END
> 0:STOP LAPW0 END
> 3:STOP LAPW0 END
> 1:STOP SECLR4 - Error
> 4:STOP SECLR4 - Error
> 0:STOP SECLR4 - Error
> 2:STOP SECLR4 - Error
> 5:STOP SECLR4 - Error
> 6:STOP SECLR4 - Error
> 7:STOP SECLR4 - Error
> 3:STOP SECLR4 - Error
> 0:ERROR: 0032-184 MPI was not finalized in routine unknown, task 0
> 1:ERROR: 0032-184 MPI was not finalized in routine unknown, task 1
> 6:ERROR: 0032-184 MPI was not finalized in routine unknown, task 6
> 7:ERROR: 0032-184 MPI was not finalized in routine unknown, task 7
> 2:ERROR: 0032-184 MPI was not finalized in routine unknown, task 2
> 3:ERROR: 0032-184 MPI was not finalized in routine unknown, task 3
> 4:ERROR: 0032-184 MPI was not finalized in routine unknown, task 4
> 5:ERROR: 0032-184 MPI was not finalized in routine unknown, task 5
> 
> *In the error file:*
> 
> SEP INFO = 5
> 'SECLR4' - SYEVX (Scalapack/LAPACK) failed.
> 
> *In the case.output1 file:*
> 
> V-trimer-SO s-o calc. M|| 0.00 0.00 1.00
> 0 P TYPE LATTICE ASSUMED
> RELA-CALCULATION
> 
> R-MT TIMES K-MAX IS 7.42
> MAX L IS 12 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4
> NUMBER OF ATOMS IS 3
> 0.05882 0.00000 0.00000
> 0.00000 0.05556 0.00000
> 0.00000 0.00000 0.05263
> 17.00000 0.00000 0.00000
> 0.00000 18.00000 0.00000
> 0.00000 0.00000 19.00000
> :E0_0001: E( 0)= 0.3000
> APW+lo
> :E0_0001: E( 0)= -5.4375 E(BOTTOM)= -6.230 E(TOP)= -4.645
> LOCAL ORBITAL
> :E1_0001: E( 1)= 0.3000
> APW+lo
> :E1_0001: E( 1)= -3.4800 E(BOTTOM)= -4.465 E(TOP)= -2.495
> LOCAL ORBITAL
> :E2_0001: E( 2)= -0.3800 E(BOTTOM)= -1.560 E(TOP)= 0.800
> APW+lo
> 
> POTENTIAL PARAMETERS
> L U(R) U'(R) DU/DE DU'/DE NORM-U'
> 0 -0.916486E+00 -0.586913E+00 -0.731092E-02 0.391292E+00 0.138043E-01 3 3 3
> 1 0.733952E+00 0.111780E+01 0.136367E+00 -0.286849E+00 0.409688E-01 2 2 2
> 2 0.390353E+00 -0.595597E+00 -0.299596E+00 -0.472717E+00 0.584943E-01 0 0 0
> 3 0.115260E+01 0.107030E+01 -0.647711E-01 -0.375023E+00 0.190087E-02 0 0 0
> 4 0.140083E+01 0.252267E+01 -0.392276E-01 -0.329709E+00 0.544426E-03 0 0 0
> 5 0.157998E+01 0.400639E+01 -0.284185E-01 -0.301743E+00 0.240345E-03 0 0 0
> 6 0.173013E+01 0.557185E+01 -0.221783E-01 -0.281159E+00 0.127560E-03 0 0 0
> 7 0.186326E+01 0.722925E+01 -0.180655E-01 -0.264828E+00 0.753468E-04 0 0 0
> 8 0.198472E+01 0.897970E+01 -0.151427E-01 -0.251316E+00 0.478283E-04 0 0 0
> 9 0.209746E+01 0.108215E+02 -0.129600E-01 -0.239827E+00 0.320029E-04 0 0 0
> 10 0.220333E+01 0.127522E+02 -0.112710E-01 -0.229868E+00 0.223031E-04 0 0 0
> 11 0.230356E+01 0.147687E+02 -0.992817E-02 -0.221105E+00 0.160584E-04 0 0 0
> 12 0.239904E+01 0.168684E+02 -0.883738E-02 -0.213306E+00 0.118768E-04 0 0 0
> 
> LOCAL ORBITAL POTENTIAL PARAMETERS
> L U(R) U'(R) NORM U1U2 NORM UE1U2
> 0 0.285649E+00 -0.523174E+00 0.310810E+00 -0.106015E+00 0 2 0
> 1 -0.328937E+00 0.573758E+00 0.574887E+00 -0.163863E+00 0 1 0
> LO COEFFICIENT: l,A,B,C 0 0.06774 -8.49168 0.00000
> LO COEFFICIENT: l,A,B,C 0 0.27432 0.00000 0.88015
> LO COEFFICIENT: l,A,B,C 1 0.67623 -3.63962 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.34211 0.00000 0.76335
> LO COEFFICIENT: l,A,B,C 2 0.95377 1.24269 0.00000
> POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H:
> (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE )
> NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 195
> :E0_0002: E( 0)= 0.3000
> APW+lo
> :E0_0002: E( 0)= -5.4325 E(BOTTOM)= -6.225 E(TOP)= -4.640
> LOCAL ORBITAL
> :E1_0002: E( 1)= 0.3000
> APW+lo
> :E1_0002: E( 1)= -3.4750 E(BOTTOM)= -4.460 E(TOP)= -2.490
> LOCAL ORBITAL
> :E2_0002: E( 2)= -0.3700 E(BOTTOM)= -1.550 E(TOP)= 0.810
> APW+lo
> 
> POTENTIAL PARAMETERS
> L U(R) U'(R) DU/DE DU'/DE NORM-U'
> 0 -0.916496E+00 -0.588030E+00 -0.739758E-02 0.391223E+00 0.138182E-01 3 3 3
> 1 0.733665E+00 0.111860E+01 0.136576E+00 -0.286493E+00 0.410119E-01 2 2 2
> 2 0.388056E+00 -0.599081E+00 -0.300138E+00 -0.471989E+00 0.587118E-01 0 0 0
> 3 0.115278E+01 0.107150E+01 -0.647548E-01 -0.375016E+00 0.189982E-02 0 0 0
> 4 0.140095E+01 0.252378E+01 -0.392216E-01 -0.329702E+00 0.544236E-03 0 0 0
> 5 0.158007E+01 0.400744E+01 -0.284154E-01 -0.301737E+00 0.240284E-03 0 0 0
> 6 0.173020E+01 0.557286E+01 -0.221764E-01 -0.281155E+00 0.127535E-03 0 0 0
> 7 0.186332E+01 0.723022E+01 -0.180643E-01 -0.264825E+00 0.753348E-04 0 0 0
> 8 0.198477E+01 0.898065E+01 -0.151419E-01 -0.251313E+00 0.478220E-04 0 0 0
> 9 0.209751E+01 0.108225E+02 -0.129594E-01 -0.239825E+00 0.319993E-04 0 0 0
> 10 0.220337E+01 0.127530E+02 -0.112706E-01 -0.229865E+00 0.223010E-04 0 0 0
> 11 0.230360E+01 0.147696E+02 -0.992782E-02 -0.221103E+00 0.160570E-04 0 0 0
> 12 0.239907E+01 0.168692E+02 -0.883710E-02 -0.213305E+00 0.118759E-04 0 0 0
> 
> LOCAL ORBITAL POTENTIAL PARAMETERS
> L U(R) U'(R) NORM U1U2 NORM UE1U2
> 0 0.284728E+00 -0.524779E+00 0.311684E+00 -0.106050E+00 0 2 0
> 1 -0.328102E+00 0.575120E+00 0.575770E+00 -0.163830E+00 0 1 0
> LO COEFFICIENT: l,A,B,C 0 0.06850 -8.48698 0.00000
> LO COEFFICIENT: l,A,B,C 0 0.27351 0.00000 0.88039
> LO COEFFICIENT: l,A,B,C 1 0.67675 -3.63538 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.34149 0.00000 0.76361
> LO COEFFICIENT: l,A,B,C 2 0.95427 1.23380 0.00000
> POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H:
> (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE )
> NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195
> :E0_0003: E( 0)= 0.3000
> APW+lo
> :E0_0003: E( 0)= -5.3300 E(BOTTOM)= -6.120 E(TOP)= -4.540
> LOCAL ORBITAL
> :E1_0003: E( 1)= 0.3000
> APW+lo
> :E1_0003: E( 1)= -3.3700 E(BOTTOM)= -4.350 E(TOP)= -2.390
> LOCAL ORBITAL
> :E2_0003: E( 2)= -0.2650 E(BOTTOM)= -1.440 E(TOP)= 0.910
> APW+lo
> 
> POTENTIAL PARAMETERS
> L U(R) U'(R) DU/DE DU'/DE NORM-U'
> 0 -0.916462E+00 -0.631899E+00 -0.112321E-01 0.388238E+00 0.144396E-01 3 3 3
> 1 0.720531E+00 0.114946E+01 0.145717E+00 -0.271282E+00 0.429112E-01 2 2 2
> 2 0.386807E+00 -0.597287E+00 -0.301044E+00 -0.473506E+00 0.590279E-01 0 0 0
> 3 0.116024E+01 0.111771E+01 -0.640541E-01 -0.374506E+00 0.185514E-02 0 0 0
> 4 0.140567E+01 0.256559E+01 -0.389647E-01 -0.329292E+00 0.536162E-03 0 0 0
> 5 0.158356E+01 0.404633E+01 -0.282835E-01 -0.301430E+00 0.237702E-03 0 0 0
> 6 0.173298E+01 0.560950E+01 -0.220981E-01 -0.280919E+00 0.126477E-03 0 0 0
> 7 0.186560E+01 0.726503E+01 -0.180136E-01 -0.264639E+00 0.748329E-04 0 0 0
> 8 0.198670E+01 0.901391E+01 -0.151072E-01 -0.251163E+00 0.475593E-04 0 0 0
> 9 0.209918E+01 0.108544E+02 -0.129347E-01 -0.239702E+00 0.318515E-04 0 0 0
> 10 0.220483E+01 0.127838E+02 -0.112523E-01 -0.229763E+00 0.222129E-04 0 0 0
> 11 0.230489E+01 0.147993E+02 -0.991394E-02 -0.221017E+00 0.160022E-04 0 0 0
> 12 0.240023E+01 0.168980E+02 -0.882634E-02 -0.213231E+00 0.118405E-04 0 0 0
> 
> LOCAL ORBITAL POTENTIAL PARAMETERS
> L U(R) U'(R) NORM U1U2 NORM UE1U2
> 0 0.284064E+00 -0.523151E+00 0.322527E+00 -0.108389E+00 0 2 0
> 1 -0.326865E+00 0.574131E+00 0.592574E+00 -0.165259E+00 0 1 0
> LO COEFFICIENT: l,A,B,C 0 0.10147 -8.27895 0.00000
> LO COEFFICIENT: l,A,B,C 0 0.27227 0.00000 0.87841
> LO COEFFICIENT: l,A,B,C 1 0.69857 -3.45422 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.34357 0.00000 0.75735
> LO COEFFICIENT: l,A,B,C 2 0.95457 1.22651 0.00000
> POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H:
> (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE )
> NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 195
> CPTIME ATPAR = 0.4
> 
> 
> 
> R-MT= 1.6600000 1.6600000 1.6600000
> FRACTIONAL VOLUME WITHIN MT= 0.0032956 0.0032956 0.0032956
> ONE/UNIT CELL VOLUME= 0.171998624E-03
> 
> LATTICE CONSTANTS ARE: 17.00000 18.00000 19.00000
> K= 0 0 0 IND= 1
> 1. WAVE= 0 0 0 TAUP= 1.00000 0.00000
> WARPING= -0.10291 0.00000
> K= 0 0 -1 IND= 1
> 1. WAVE= 0 0 -1 TAUP= 1.00000 0.00000
> WARPING= -0.06380 0.02622
> K= 0 0 1 IND= 1
> 1. WAVE= 0 0 1 TAUP= 1.00000 0.00000
> WARPING= -0.06380 -0.02622
> K= 0 -1 0 IND= 2
> 1. WAVE= 0 -1 0 TAUP= 1.00000 0.00000
> WARPING= -0.08503 0.00000
> 2. WAVE= 0 1 0 TAUP= 1.00000 0.00000
> WARPING= -0.08503 0.00000
> K= -1 0 0 IND= 1
> 1. WAVE= -1 0 0 TAUP= 1.00000 0.00000
> WARPING= -0.05506 0.03858
> K= 1 0 0 IND= 1
> 1. WAVE= 1 0 0 TAUP= 1.00000 0.00000
> WARPING= -0.05506 -0.03858
> K= 0 -1 -1 IND= 2
> 1. WAVE= 0 -1 -1 TAUP= 1.00000 0.00000
> WARPING= -0.03798 0.01580
> 2. WAVE= 0 1 -1 TAUP= 1.00000 0.00000
> WARPING= -0.03798 0.01580
> K= 0 -1 1 IND= 2
> 1. WAVE= 0 -1 1 TAUP= 1.00000 0.00000
> WARPING= -0.03798 -0.01580
> 2. WAVE= 0 1 1 TAUP= 1.00000 0.00000
> WARPING= -0.03798 -0.01580
> K= -1 0 -1 IND= 1
> Matrix size 8831
> scalapack processors array (row,col): 4 2
> allocate H 157.4 MB dimensions 2303 4479
> allocate S 157.4 MB dimensions 2303 4479
> allocate spanel 4.5 MB dimensions 2303 128
> allocate hpanel 4.5 MB dimensions 2303 128
> allocate spanelus 4.5 MB dimensions 2303 128
> allocate slen 2.2 MB dimensions 2303 128
> allocate x2 2.2 MB dimensions 2303 128
> allocate legendre 29.2 MB dimensions 2303 13 128
> allocate al,bl (row) 0.9 MB dimensions 2303 13
> allocate al,bl (col) 0.1 MB dimensions 128 13
> allocate YL 0.6 MB dimensions 15 2303 1
> Time for al,bl (hamilt) : 0.1
> Time for legendre (hamilt) : 1.5
> Time for phase (hamilt) : 0.9
> Time for us (hamilt) : 2.2
> Time for overlaps (hamilt) : 0.9
> Time for distrib (hamilt) : 0.0
> Time for iouter (hamilt) : 6.9
> number of local orbitals, nlo (hamilt) 39
> Time for los (hamilt) : 0.1
> Time for alm (hns) : 0.0
> Time for vector (hns) : 0.1
> Time for vector2 (hns) : 0.0
> Time for VxV (hns) : 1.9
> Wall Time for VxV (hns) : 1.9
> { 0, 0}: On entry to PZSTEIN parameter number 4 had an illegal value
> info in pzheevx16 5 2 1
> { 0, 0}: On entry to PZUNMTR parameter number 5 had an illegal value
> SEP INFO = 5
> 
> 
> I am just wondering why it is no problem running jobs without SOC, but
> lapw1 crashed in the job with SOC. Even with SOC, the lapw1 in the first
> iteration should not affect by the SOC, and it should work as it without
> SOC. Is it because of the increasing of Emax in the case.in1c file?
> 
> Thanks and regards,
> Zhang
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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