[Wien] SYEVX failed

Fri Oct 17 11:31:28 CEST 2008

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

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