The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Which pseudo potentials are you using?

PMA

On 7/14/06, dylu@ucdavis.edu <dylu@ucdavis.edu> wrote:
> I apologize if people received this message twice, since I didn't
> post the original message properly to the forum.
> -----------------------------------------------------------------------
> Dear Abinit users:
> I'm running GW calculations for silicon cluster Si5H12 placed in simple
> cubic supercells of 25 a.u.^3. The KSS file is generated in job 1
> (epsilon1.in) with ecut=15 Ha in a Gama point GS calculation, where 500
> bands expanded in the full planewave basis set (43387 PWs) were stored.
> When I tried job 2 (epsilon2.in) to compute epsilon^-1 matrix and sigma,
> the job crashed. Abinit 4.6.5 gave an error message "Segmentation fault
> (core dumped)" while reading the KSS file. Although Abinit 5.1.2 managed
> to finish the epsilon^-1 calculation and output the SCR file, the
> subsequent calculations on sigma failed with the following error message
> "forrtl: severe (174): SIGSEGV, segmentation fault occurred" with the
> last a few lines in the log file as the following:
> --------------------------------------------------------------------
> cvxclda: rhohxc returned Exc[n_val] = -9.5730 [Ha]
> and <Vxc[n_val]> = -0.0519 [Ha]
>
>
> vxc(1:3,1:3)=
> (-0.3894028,-9.3494627E-31) (0.0000000E+00,0.0000000E+00)
> ---------------------------------------------------------------------
> Is there any suggestions on this problem? (The input files are
> attached.)
>
> Many thanks
> Deyu Lu
> -------------------------------------------------------------------------------
> epsilon1.ini
> # Si5H12 in a SC box
>
> acell 25 25 25
>
> ecut 15.0 # Maximal kinetic energy cut-off, in Hartree
>
> # Definition of the SCF procedure
> toldfe 1.0d-10 # Will stop when this tolerance is achieved on total energy
> istwfk 1
> nband 500
> nstep 99 # Maximal number of SCF cycles
>
> # Definition of parameters for the calculation of the KSS file
> #nbandkss -1 # Number of bands in KSS file (-1 means the maximum
> possible)
> #npwkss 1365 # Corresponding to 1.516 Ha
> nbandkss 500
> kssform 3
>
> #Definition of the atom types
> ntypat 2 # There are 2 types of atom
> znucl 14 1 # The keyword "znucl" refers to the atomic number of the
> # possible type(s) of atom. The pseudopotential(s)
> # mentioned in the "files" file must correspond
> # to the type(s) of atom. Here, the only type is Hydrogen.
> natom 17 # There are two atoms
> typat 5*1 12*2 # Silicon: 1-5; Hydrogen: 6-17
>
> #Definition of the k-point grid
> nkpt 1 # Only one k point is needed for isolated system,
> # taken by default to be 0.0 0.0 0.0
> diemac 1.0 # Although this is not mandatory, it is worth to
> # precondition the SCF cycle. The model dielectric
> diemix 0.5 # function used as the standard preconditioner
> # is described in the "dielng" input variable section.
> # Here, we follow the prescriptions for molecules
> # in a big box
>
> #Definition of the atoms
> xcart 0.0 0.0 0.0 # EXP Si-H bond length 2.797 Bohr (1.48 A)
> 2.5168172178E+00 -2.5168172178E+00 -2.5168172178E+00
> -2.5168172178E+00 2.5168172178E+00 -2.5168172178E+00
> -2.5168172178E+00 -2.5168172178E+00 2.5168172178E+00
> 2.5168172178E+00 2.5168172178E+00 2.5168172178E+00
> 4.1600819556E+00 -4.1600819556E+00 -9.1988967829E-01
> 4.1600819556E+00 -9.1988967829E-01 -4.1600819556E+00
> 9.1988967829E-01 -4.1600819556E+00 -4.1600819556E+00
> -9.1988967829E-01 4.1600819556E+00 -4.1600819556E+00
> -4.1600819556E+00 9.1988967829E-01 -4.1600819556E+00
> -4.1600819556E+00 4.1600819556E+00 -9.1988967829E-01
> -4.1600819556E+00 -4.1600819556E+00 9.1988967829E-01
> -4.1600819556E+00 -9.1988967829E-01 4.1600819556E+00
> -9.1988967829E-01 -4.1600819556E+00 4.1600819556E+00
> 9.1988967829E-01 4.1600819556E+00 4.1600819556E+00
> 4.1600819556E+00 9.1988967829E-01 4.1600819556E+00
> 4.1600819556E+00 4.1600819556E+00 9.1988967829E-01
>
> # Use only symmorphic operations
> symmorphi 0
> ------------------------------------------------------------------------
>
> epsilon2.ini
> # Si5H12 in a SC box
> # convergence test against ecuteps
>
> ndtset 10
> udtset 5 2
> acell 25 25 25
> #ecut 15.0
> ecut 3.5
> istwfk 1
>
> # DATASET 1: Calculation of the screening (epsilon^-1 matrix)
> optdriver?1 3
> getkss 1
>
> npwwfn11 1503 #1503 1.579
> npwwfn21 2109 #2109 2.021
> npwwfn31 2969 #2969 2.527
> npwwfn41 3431 #3431 2.779
> npwwfn51 3911 #3911 3.032
> nband?1 150
> nsheps 25 #25 305 0.537
> #nqptdm 1
> #qptdm 0.000010 0.000020 0.000030
>
> #DATASET 2: Calculation of the Self-Energy matrix elements (GW corrections)
>
> optdriver?2 4
> getscr?2 -1
> npwwfn?2 3911
> npwsigx?2 3911
> nband?2 150
> nkptgw 1
> kptgw 0.000 0.000 0.000
> bdgw 14 18
>
> # GW calculation general parameters
> ppmfrq 4.3 eV
>
> #Definition of the atom types
> ntypat 2 # There are 2 types of atom
> znucl 14 1 # The keyword "znucl" refers to the atomic number of the
> # possible type(s) of atom. The pseudopotential(s)
> # mentioned in the "files" file must correspond
> # to the type(s) of atom. Here, the only type is Hydrogen.
> natom 17 # There are two atoms
> typat 5*1 12*2 # Silicon: 1-5; Hydrogen: 6-17
>
> #Definition of the k-point grid
> nkpt 1 # Only one k point is needed for isolated system,
> # taken by default to be 0.0 0.0 0.0
> diemac 1.0 # Although this is not mandatory, it is worth to
> # precondition the SCF cycle. The model dielectric
> diemix 0.5 # function used as the standard preconditioner
> # is described in the "dielng" input variable section.
> # Here, we follow the prescriptions for molecules
> # in a big box
>
> #Definition of the atoms
> xcart 0.0 0.0 0.0 # EXP Si-H bond length 2.797 Bohr (1.48 A)
> 2.5168172178E+00 -2.5168172178E+00 -2.5168172178E+00
> -2.5168172178E+00 2.5168172178E+00 -2.5168172178E+00
> -2.5168172178E+00 -2.5168172178E+00 2.5168172178E+00
> 2.5168172178E+00 2.5168172178E+00 2.5168172178E+00
> 4.1600819556E+00 -4.1600819556E+00 -9.1988967829E-01
> 4.1600819556E+00 -9.1988967829E-01 -4.1600819556E+00
> 9.1988967829E-01 -4.1600819556E+00 -4.1600819556E+00
> -9.1988967829E-01 4.1600819556E+00 -4.1600819556E+00
> -4.1600819556E+00 9.1988967829E-01 -4.1600819556E+00
> -4.1600819556E+00 4.1600819556E+00 -9.1988967829E-01
> -4.1600819556E+00 -4.1600819556E+00 9.1988967829E-01
> -4.1600819556E+00 -9.1988967829E-01 4.1600819556E+00
> -9.1988967829E-01 -4.1600819556E+00 4.1600819556E+00
> 9.1988967829E-01 4.1600819556E+00 4.1600819556E+00
> 4.1600819556E+00 9.1988967829E-01 4.1600819556E+00
> 4.1600819556E+00 4.1600819556E+00 9.1988967829E-01
>
> # Use only symmorphic operations
> symmorphi 0


--
Pierre-Matthieu Anglade