[Pw_forum] Input file for cp.x system of C(111)2x1: diagonalization failed

Tim Teatro timtro at gmail.com
Wed Jul 12 18:13:44 CEST 2006


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



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