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
   

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