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Ganesh Krishna Hegde

Problem running SeqQuest with uploaded input deck

I have a SeqQuest input deck file that I uploaded using the ‘upload’ option on the first tab of the SeqQuest tool GUI. Simulating using this input deck should work as is since I’ve run the same input deck independently on a Linux cluster and it works fine. Yet, I get a bunch of errors that I can’t figure out. Here’s the input deck:

do setup do iters do force do relax do post setup data: title1
GaAs 111 – LDA – 6 Layers

functional LDA

dimension of system (cluster=0, … ,3=bulk)


scale 10.58
primitive lattice vectors

  1. 41421356 0.000000000 0.000000000
  2. 353553391 0.612372437 0.00000000
  3. 000000000 0.000000000 65.00000000

grid dimensions

  1. 32 283

atom types


atom file Ga_srpcl3.atm atom file As_l2.atm atom file O.atm number of atoms in unit cell


atom, type, position vector

  1. 3 0.7100000000 0.2028108463 2.1355154460
  2. 2 0.3512790346 0.2028108463 1.7355154460
  3. 1 0.7032030464 0.4059943329 1.6010618800
  4. 2 0.7086137122 0.4091183170 1.1577925772
  5. 1 0.7082969575 0.0006872820 1.0175418816
  6. 2 0.7079937173 0.0005122268 0.5790366382
  7. 1 0.3543783422 0.2046002864 0.4373093527
  8. 2 0.3535533910 0.2041241460 0.0000000000
  1. 1 0.7071067810 0.4082482910 -0.1443375670
  2. 2 0.7069122374 0.4081364526 -0.5830036105
  3. 1 0.7069278431 -0.0001027834 -0.7234632436
  • 2 0.7084142425 0.0007550972 -1.1663658785
  • 1 0.3550291912 0.2049764555 -1.2993008698
  • 2 1.0606601700 0.2028108463 1.7355154460
  • 1 1.4142135600 0.4059943329 1.6010618800
  • 2 1.4142135600 0.4091183170 1.1577925772
  • 1 1.4142135600 0.0006872820 1.0175418816
  • 2 1.4142135600 0.0005122268 0.5790366382
  • 1 1.0606601700 0.2046002864 0.4373093527
  • 2 1.0606601700 0.2041241460 0.0000000000
  • 1 1.4142135600 0.4082482910 -0.1443375670
  • 2 1.4142135600 0.4081364526 -0.5830036105
  • 1 1.4142135600 -0.0001027834 -0.7234632436
  • 2 1.4142135600 0.0007550972 -1.1663658785
  • 1 1.0606601700 0.2049764555 -1.2993008698
  • kgrid

    1. 8 0

    end setup phase data run phase input data iterations

    1. 00

    temperature for occupations (Ry)

    1. 0030

    blend ratio

    1. 300

    convergence criterion

    1. 000500

    geometry data: gconv (converged when max force < gconvau/bohr)

    1. 0001

    gfixed

    1. 9

    gfixed

    1. 21

    end geometry relaxation end run phase data

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    1 Responses

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      Benjamin P Haley

      Hi Ganesh, The SeqQuest tool has a very fragile input parser — it needs a lot of work. Can you send me the file you were using? Thanks for reporting this.

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