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)
C0.0 0.0 0.0 1 1 1
C0.25000 0.25000 0.25000 1 1 1
C0.5 0.5 0.0 1 1 1
C0.75000 0.75000 0.25000 1 1 1
C0.5 0.0 0.5 1 1 1
C0.25000 0.75000 0.75000 1 1 1
C0.0 0.5 0.5 1 1 1
C0.75000 0.25000 0.75000 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 = 96.00 in r-space = 96.00
%%
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)=0.00,
celldm(5)=0.00,
celldm(6)=0.00,
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 7.0186010.000 -10.447049
C 10.905062.368 -9.140353
C 4.4171840.000 -9.152089
C 8.3098872.368 -10.439228
C 5.4204610.000 -6.303335
C 9.7797002.368 -6.256876
C 2.7908150.000 -5.174785
C 6.8879452.368 -5.488460
C 2.7410550.000 -2.368432
C 6.8553682.368 -2.463769
C 0.000.000 -1.457720
C 4.1030802.368 -1.457720
C 0.000.0001.457720
C 4.1030802.3681.457720
C -2.741055 0.0002.368432
C 1.3507922.3682.463769
C -2.790815 0.0005.174785
C 1.3182152.3685.488460
C -5.420461 0.0006.303335
C -1.573540 2.3686.256876
C -4.417184 0.0009.152089
C -0.103727 2.368 10.439228
C -7.018601 0.000 10.447049
C -2.698906 2.3689.140353
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 7.0186010.000 -10.447049
C10.9050662.368 -9.140353
C 4.4171840.000 -9.152089
C 8.3098872.368 -10
