internal error in: bandgap_tools.F at line: 316

[reza_namakian]

Hello,

I encountered an issue while using VASP 6.4.3 and was advised by VASP to report the bug shown below. Could you please let me know if there are any workarounds for this issue?

Please let me know if you need any additional information from my end.

Regards,

Reza.

unlimited
running 48 mpi-ranks, on 1 nodes
distrk: each k-point on 16 cores, 3 groups
distr: one band on 2 cores, 8 groups
vasp.6.4.3 19Mar24 (build Jun 06 2024 11:24:30) complex

POSCAR found type information on POSCAR MoTiCrV C
POSCAR found : 5 types and 14 ions
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------

scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for (Slater+PW92), standard interpolation
found WAVECAR, reading the header
number of bands has changed, file: 80 present: 88
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
random initialization beyond band 80
the WAVECAR file was read successfully
No down-spin wavefunctions found --> setting down-spin equal up-spin ...
charge-density read from file: unknown
magnetization density of overlapping atoms calculated
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.314E+03 0.177E+04 0.197E+03 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.130910362868E+02 -0.13091E+02 0.00000E+00 6776 0.229E+04 0.000E+00
gam= 0.000 trial= 0.400 step= 0.074 mean= 0.400
gam= 0.000 g(H,U,f)= 0.137E+03 0.693E+03 0.263E+03 ort(H,U,f) =-0.195E+03-0.122E+04-0.478E+03
CGA: 2 -0.610863206009E+02 -0.47995E+02 -0.84986E+02 6776 0.109E+04-0.190E+04
gam= 0.000 trial= 0.384 step= 0.065 mean= 0.384
gam= 0.170 g(H,U,f)= 0.147E+02 0.114E+03 0.570E+02 ort(H,U,f) =-0.376E+02-0.270E+03-0.111E+03
CGA: 3 -0.801474455701E+02 -0.19061E+02 -0.35663E+02 6776 0.186E+03-0.419E+03
gam= 0.170 trial= 0.368 step= 0.063 mean= 0.368
gam= 0.036 g(H,U,f)= 0.126E+01 0.400E+01 0.145E+01 ort(H,U,f) = 0.655E+00 0.922E+01 0.833E+01
CGA: 4 -0.845463100821E+02 -0.43989E+01 -0.36026E+01 6776 0.671E+01 0.182E+02
gam= 0.036 trial= 0.353 step= 0.240 mean= 0.353
gam= 3.816 g(H,U,f)= 0.418E+01 0.200E+02 0.145E+01 ort(H,U,f) = 0.109E+01-0.436E-01-0.762E+00
CGA: 5 -0.853299599196E+02 -0.78365E+00 -0.88244E+00 6776 0.256E+02 0.288E+00
gam= 3.816 trial= 0.347 step= 0.090 mean= 0.347
gam= 0.127 g(H,U,f)= 0.149E+01 0.164E+01 0.110E+00 ort(H,U,f) =-0.984E+00 0.827E+01-0.966E-02
CGA: 6 -0.870848574595E+02 -0.17549E+01 -0.11971E+01 6776 0.325E+01 0.728E+01
gam= 0.127 trial= 0.334 step= 0.327 mean= 0.334
gam= 4.544 g(H,U,f)= 0.212E+01 0.987E+01 0.275E+01 ort(H,U,f) =-0.514E+00 0.516E+00 0.800E+00
CGA: 7 -0.877591842040E+02 -0.67433E+00 -0.68061E+00 6776 0.147E+02 0.801E+00
gam= 4.544 trial= 0.334 step= 0.115 mean= 0.334
gam= 0.519 g(H,U,f)= 0.484E+01 0.278E+01 0.354E-01 ort(H,U,f) =-0.828E+01 0.451E+01 0.150E-01
CGA: 8 -0.883595517970E+02 -0.60037E+00 -0.10548E+01 6776 0.765E+01-0.375E+01
gam= 0.519 trial= 0.323 step= 0.106 mean= 0.323
gam= 0.732 g(H,U,f)= 0.346E+01 0.212E+01 0.259E-01 ort(H,U,f) =-0.824E+00 0.569E+00 0.645E-02
CGA: 9 -0.886261933068E+02 -0.26664E+00 -0.30255E+00 6776 0.560E+01-0.248E+00
gam= 0.732 trial= 0.312 step= 0.152 mean= 0.312
gam= 0.464 g(H,U,f)= 0.146E+01 0.114E+01 0.252E-02 ort(H,U,f) =-0.434E+00 0.625E+00 0.167E-02
CGA: 10 -0.890172200989E+02 -0.39103E+00 -0.41282E+00 6776 0.260E+01 0.193E+00
gam= 0.464 trial= 0.304 step= 0.128 mean= 0.304
final diagonalization

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| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: bandgap_tools.F at line: 316 |
| |
| Could not determine new bound in interval bisection. Most likely |
| this means that the eigenvalues are not sorted |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

[svijay]

Dear Reza,

Could you please send all input and output files related to this run as an attachment? In particular all files listed here will be helpful: forum/viewtopic.php?t=17928

Sudarshan

[reza_namakian]

Hi Sudarshan,

I realized that I was not performing the minimization correctly when I encountered this error. I tried using other parameters, but unfortunately, I accidentally mixed the old files with the new results, which didn't have the same issue.

However, I encountered another error, and I've attached all the relevant files for your review.

Best regards,

Reza.

[svijay]

Dear Reza,

I was not able to reproduce this bug warning - one key difference could be because I was not starting from a WAVECAR file. Could you please delete WAVECAR and test if you get the same error?

Sudarshan

[reza_namakian]

Hi Sudarshan,

You were right, I guess. The problem was reading WAVECAR. Without that, I had no issue. By the way, when I turned on MAXMIX, I was able to launch the calculation even with reading WAVECAR.

Bests,

Reza.