Hello all. Thank you in advance for your time.
I have been trying to get a C or Si (111) 2x1 surface to work in cp for some time. I am using a small cluster, Intel processors (Itanium 32bit I think), IFC 9.0 with MKL. The version of cp.x I am working with is from ESPRESSO 3.1.1, although I have had the same problems with 3.1. I started with a simple 8 atom bulk, which seems to work. Here is the input file for reference: &control title='Carbon bulk' calculation='cp', restart_mode='restart', ndr = 51, ndw = 51, nstep = 2000, iprint = 10, isave = 100, tstress = .true., tprnfor = .true., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix='diamond' pseudo_dir = '/home/tteatro/pseudo/', outdir='/home/tteatro/tmp/tmp02/', / &system ibrav=1, celldm(1)=6.8d0, celldm(2)=0.0d0, celldm(3)=0.0d0, nat=8, ntyp=1, nelec=32, nbnd=16, ecutwfc = 30.0d0, nr1b=10, nr2b=10, nr3b=10, xc_type = 'BLYP' / &electrons emass = 400.d0, emass_cutoff = 2.5d0, electron_dynamics = 'verlet', !electron_velocities='zero' / &ions ion_dynamics='verlet', !ion_velocities='zero', ion_temperature='nose', fnosep = 32.d0, tempw = 300.0 / ATOMIC_SPECIES C 12.01 C.blyp-mt.UPF ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 1 1 1 C 0.250000000 0.250000000 0.250000000 1 1 1 C 0.500000000 0.500000000 0.000000000 1 1 1 C 0.750000000 0.750000000 0.250000000 1 1 1 C 0.500000000 0.000000000 0.500000000 1 1 1 C 0.250000000 0.750000000 0.750000000 1 1 1 C 0.000000000 0.500000000 0.500000000 1 1 1 C 0.750000000 0.250000000 0.750000000 1 1 1 I then changed only the geometry of the system to a 24 atom surface, and got the following error: .... from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from dspev_drv : error # 47 diagonalization failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... p0_12001: p4_error: : 0 Here is a listing of the input file, but you should note that the below file has additional changes beyond those of geom try. This is because I tried changing various things, such as ibrav 8 to ibrav 14, using, a different PP, etc. &control title='C(111)2x1 Surface' calculation='cp', restart_mode='from_scratch', ndr = 51, ndw = 51, nstep = 2000, iprint = 10, isave = 100, tstress = .true., tprnfor = .true., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix='diamond' pseudo_dir = '/home/tteatro/pseudo/', outdir='/home/tteatro/tmp/tmp02/', / &system ibrav=8, celldm(1)=8.206000, celldm(2)=0.577334, celldm(3)=3.955935, celldm(4)=0.000000, celldm(5)=0.000000, celldm(6)=0.000000, nat=24, ntyp=1, nelec=96, nbnd=48, ecutwfc = 30.0d0, / &electrons !emass = 400.d0, !emass_cutoff = 2.5d0, electron_dynamics = 'sd', / &ions ion_dynamics='none', / ATOMIC_SPECIES C 12.01 C.pz-vbc.UPF ATOMIC_POSITIONS (bohr) C 7.018601 0.000 -10.447049 C 10.90506 2.368 -9.140353 C 4.417184 0.000 -9.152089 C 8.309887 2.368 -10.439228 C 5.420461 0.000 -6.303335 C 9.779700 2.368 -6.256876 C 2.790815 0.000 -5.174785 C 6.887945 2.368 -5.488460 C 2.741055 0.000 -2.368432 C 6.855368 2.368 -2.463769 C 0.000000 0.000 -1.457720 C 4.103080 2.368 -1.457720 C 0.000000 0.000 1.457720 C 4.103080 2.368 1.457720 C -2.741055 0.000 2.368432 C 1.350792 2.368 2.463769 C -2.790815 0.000 5.174785 C 1.318215 2.368 5.488460 C -5.420461 0.000 6.303335 C -1.573540 2.368 6.256876 C -4.417184 0.000 9.152089 C -0.103727 2.368 10.439228 C -7.018601 0.000 10.447049 C -2.698906 2.368 9.140353 I would think that the geometry is bad, except that these coordinates have worked in both fhi98 AND pw.x! Here is an input example for pw.x (which works) &control calculation='md', restart_mode='from_scratch', pseudo_dir = '/home/timtro/espresso-3.1/pseudo/', outdir='/scratch/timtro/tmp/tmp02/', dt=10, nstep=15000, isave=10, disk_io='high' / &system ibrav=8, celldm(1)=8.206000, celldm(2)=0.577334, celldm(3)=3.955935, nat=24, ntyp=1, ecutwfc = 30.0d0 / &electrons emass=700.0d0, electron_dynamics='verlet', conv_thr = 1.0d-8, mixing_beta = 0.5 / &ions ion_dynamics='verlet', / ATOMIC_SPECIES C 12.01 C.pz-vbc.UPF ATOMIC_POSITIONS (bohr) C 7.018601 0.000 -10.447049 C 10.905066 2.368 -9.140353 C 4.417184 0.000 -9.152089 C 8.309887 2.368 -10.439228 C 5.420461 0.000 -6.303335 C 9.779700 2.368 -6.256876 C 2.790815 0.000 -5.174785 C 6.887945 2.368 -5.488460 C 2.741055 0.000 -2.368432 C 6.855368 2.368 -2.463769 C 0.000000 0.000 -1.457720 C 4.103080 2.368 -1.457720 C 0.000000 0.000 1.457720 C 4.103080 2.368 1.457720 C -2.741055 0.000 2.368432 C 1.350792 2.368 2.463769 C -2.790815 0.000 5.174785 C 1.318215 2.368 5.488460 C -5.420461 0.000 6.303335 C -1.573540 2.368 6.256876 C -4.417184 0.000 9.152089 C -0.103727 2.368 10.439228 C -7.018601 0.000 10.447049 C -2.698906 2.368 9.140353 K_POINTS 2 .125000 .484375 .000000 1 .375000 .484375 .000000 1 Can anyone see what I am doing wrong? Thank you! -- Timothy A.V. Teatro University of Ontario Institute of Technology :: Faculty of Science :: timothy.teatro at uoit.ca :: Office: UA 4130 :: 905.721.3111x2387 e. timtro at gmail.com h. 905.579.9248 c. 905.442.9248