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SOS!_About GW approximation!

From: "Xiao Deng" <hydeng2007@gmail.com>
To: forum@abinit.org
Subject: SOS!_About GW approximation!
Date: Mon, 25 Sep 2006 10:06:05 +0800
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Dear Riad Shaltaf and Fabien Bruneval ,

These days, I have carefully checked and modifed the input file, and found that , as F. Bruneval pointed out, InAs (band gap 0.34eV) should be treated as meltallic in LDA. In the following input file, after I added occopt=4 and tsmear= 0.05 into the InAs input file, the Abinit can successfully finished the 2nd step screening calculation. However, during the calculation of the 3rd step of the GW calculation, a fatal error occured, which said,

newocc : BUG -
nelect must be a positive number, while
the calling routine ask nelect= -1.98713687E+00.
Action : contact ABINIT group.

Delivered 5 WARNINGs and 3 COMMENTs to log file.

leave_new : decision taken to exit ...

What happened to the Abinit software? Is there a bug? What's the reason? Can I overcome? Please give me some advice. Any response will be sincerely appreciated! The 4 associated files are attached in the following.

Thanks

Xiao Deng

2006/9/15, Fabien Bruneval <fabien.bruneval@polytechnique.fr>:

Furthermore, I guess that InAs is metallic in LDA. Therefore, you should
add a smearing of the electronic population (keywords occopt and tsmear)
and also increase the number of bands in the LDA calculations.

Good luck.

Fabien

1. InAs.files
----------------
InAs.in
InAs.out
InAsi
InAso
InAs
../../abinit-4.6.5/Psps_for_tests/lda_fhi/49-In-4d.LDA.fhi
../../abinit-4.6.5/Psps_for_tests/lda_fhi/33- As.LDA.fhi

===============================
2. InAs.in
----------------
# Crystalline InAs
# Calculation of the GW corrections
# Dataset 1: ground state calculation and of the kss file for 10 k-points in IBZ
# Dataset 2: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 3: calculation of the Self-Energy matrix elements (GW corrections)

ndtset 3

# Definition of parameters for the calculation of the KSS file
nbandkss1 -1 # Number of bands in KSS file (-1 means the maximum possible)

kssform 1 #added

nband1 30 # Number of (occ and empty) bands to be computed
istwfk1 10*1

#mpspso 1 #added

# Calculation of the screening (epsilon^-1 matrix)
optdriver2 3        # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2      30       # Bands to be used in the screening calculation
ecutwfn2    2.1      # Cut-off energy of the planewave set to represent the wavefunctions
ecuteps2    3.6      # Cut-off energy of the planewave set to represent the dielectric matrix
#ppmfrq2    16.7 eV # Imaginary frequency where to calculate the screening

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4        # Self-Energy calculation
getkss3     -2       # Obtain KSS file from dataset 1
getscr3     -1       # Obtain SCR file from previous dataset
nband3      30       # Bands to be used in the Self-Energy calculation
ecutwfn3     10.0     # Planewaves to be used to represent the wavefunctions
ecutsigx3     12.0     # Dimension of the G sum in Sigma_x
                     # (the dimension in Sigma_c is controlled by npweps)
nkptgw3      1                # number of k-point where to calculate the GW correction
kptgw3                       # k-points
-0.125 0 0
bdgw3       14 15             # calculate GW corrections for bands from 4 to 5

# Data common to the three different datasets

# Definition of the unit cell: fcc
acell 3*11.4        # This is equivalent to   11.4 11.4 11.4
rprim 0.0 0.5 0.5   # FCC primitive vectors (to be scaled by acell)
       0.5 0.0 0.5
       0.5 0.5 0.0

# Definition of the atom types
ntypat 2         # There is only one type of atom
znucl 49 33          # 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 types are In and As, respectively.

# Definition of the atoms
natom 2           # There are two atoms
typat 1 2        # In belogns to type 1, and As to type 2.
xred              # Reduced coordinate of atoms
      0.0 0.0 0.0
      0.25 0.25 0.25

# Definition of the k-point grid
kptopt 1            # Option for the automatic generation of k points,
nkpt    10
ngkpt   4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

occopt 4
tsmear 0.05
ixc 7

# Use only symmorphic operations
symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 10 # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep 15 # Maximal number of SCF cycles
toldfe 1.0d-6
#diemac 12.0

===============================
3. InAs.out
----------------
...
...
...
calculating at frequencies omega [eV]:
1   0.00   0.00
2   0.00   0.00
dielectric constant =   1.0000
dielectric constant without local fields =   1.0000

dielectric constant =   1.0000
dielectric constant without local fields =   1.0000

================================================================================
== DATASET 3 ==================================================================

mkfilename : getscr/=0, take file _SCR from output of DATASET 2.

mkfilename : getkss/=0, take file _KSS from output of DATASET 1.

SIGMA: Calculation of the GW corrections

Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.7000000 5.7000000 G(1)= -0.0877193 0.0877193 0.0877193
R(2)= 5.7000000 0.0000000 5.7000000 G(2)= 0.0877193 -0.0877193 0.0877193
R(3)= 5.7000000 5.7000000 0.0000000 G(3)= 0.0877193 0.0877193 -0.0877193
Unit cell volume ucvol= 3.7038600E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

k       eigenvalues [eV]
1        -11.93 -10.03 -9.98 -9.79 -9.48 -8.94 -3.79 -0.98 -0.92   1.67
             3.01   5.03   5.06   7.87   9.08 10.35 11.11 12.97 14.02 17.03
            17.38 17.42 19.80 20.77 21.79 23.22 25.21 25.91 26.68 27.64

2        -11.49 -10.07 -10.07 -9.73 -9.49 -8.67 -6.30 -2.02 -1.30   1.35
             4.27   5.21   6.82   8.78 10.21 10.94 11.46 13.36 14.93 16.70
            18.10 19.03 19.96 21.24 21.28 22.88 23.16 23.69 24.51 25.47

3        -11.61 -9.85 -9.60 -9.48 -9.03 -8.79 -5.23 -2.11 -1.80   2.05
             2.77   6.02   6.60   8.40 11.04 11.36 12.66 13.86 14.89 15.36
            15.92 17.61 18.62 20.99 21.90 22.46 23.57 24.50 24.70 25.26

4        -11.52 -10.00 -9.64 -9.40 -9.15 -8.81 -5.79 -2.70 -1.50   2.30
             3.95   5.17   6.48   8.82 10.32 11.15 12.03 13.94 15.04 16.76
            17.11 18.38 19.86 20.53 21.50 22.11 22.74 23.76 24.16 25.48

5        -11.72 -9.87 -9.86 -9.45 -9.43 -8.83 -4.76 -1.84 -0.55   1.39
             4.47   4.50   5.36   8.69   8.90 10.36 11.77 13.72 15.23 16.45
            17.26 17.70 18.65 21.08 21.92 23.45 24.43 24.75 26.02 26.49

6        -11.50 -9.97 -9.77 -9.40 -9.18 -8.63 -6.33 -3.21 -1.54   2.04
             4.63   6.03   6.56   8.16   9.75 11.39 13.00 15.08 15.19 15.42
            18.94 19.10 19.62 20.08 20.87 21.63 22.27 23.71 23.78 24.74

7        -11.47 -9.99 -9.88 -9.35 -9.07 -8.77 -6.45 -2.78 -2.31   1.84
             2.58   7.40   8.00   9.17 11.58 11.82 13.23 13.51 15.42 16.78
            16.83 17.23 17.81 18.86 20.44 20.59 21.82 23.79 25.41 25.47

8        -11.29 -9.64 -9.39 -9.06 -8.98 -8.16 -6.50 -3.19 -2.33   2.71
             4.08   5.60   7.13   8.74 11.38 11.82 12.71 14.52 15.37 16.32
            17.37 18.43 19.14 20.02 20.48 21.37 22.71 23.49 23.76 24.69

9        -12.15 -9.83 -9.45 -9.45 -8.97 -8.97 -2.39   0.05   0.05   0.59
             3.74   3.81   3.81   7.50   9.61   9.61 10.12 12.46 12.46 14.28
            20.23 20.23 20.32 22.26 22.90 22.90 25.49 25.49 26.07 27.68

10        -11.66 -9.77 -9.77 -9.46 -9.46 -9.21 -5.68 -0.87 -0.87   0.33
             4.64   4.64   6.50   7.93   9.97   9.97 12.14 14.61 14.61 15.71
            17.29 17.29 19.73 22.93 23.01 23.18 23.18 24.87 24.87 25.50

test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.975886
max sum_G |a(n,k,G)| = 0.999994
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) = 0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.011124

setmesh: mesh size selected = 18x 18x 18
setmesh: total size of FFT array nr = 5832

===============================
4. InAs_log
----------------
...
...
...
identifying k-points
number of k-points in irreducible wedge (IBZ) 10
k-points [reciprocal lattice units]          weights
1   -0.125000   -0.250000    0.000000       0.500000
2   -0.125000    0.500000    0.000000       0.500000
3   -0.250000   -0.375000    0.000000       0.500000
4   -0.125000   -0.375000    0.125000       1.000000
5   -0.125000    0.250000    0.000000       0.500000
6   -0.250000    0.375000    0.000000       0.500000
7   -0.375000    0.500000    0.000000       0.500000
8   -0.250000    0.500000    0.125000        1.000000
9   -0.125000    0.000000    0.000000       0.166667
10   -0.375000    0.000000    0.000000       0.166667
together with the 24 symmetry operations and inversion
have yielded 256 k-points in Brillouin Zone (BZ):
    1-0.125-0.250 0.000 0.250 0.250 0.125 0.125 0.125-0.125 -0.250-0.125 0.000
    5 0.125-0.125 0.125 0.250 0.125 0.250 -0.125 0.000-0.250 -0.250 0.000-0.125
    9 0.000-0.250-0.125 0.125 0.250 0.250 0.000-0.125-0.250 -0.125 0.125 0.125
   13 0.125 0.250 0.000 -0.250-0.250-0.125 -0.125-0.125 0.125 0.250 0.125 0.000
   17-0.125 0.125-0.125 -0.250-0.125-0.250 0.125 0.000 0.250 0.250 0.000 0.125
   21 0.000 0.250 0.125 -0.125-0.250-0.250 0.000 0.125 0.250 0.125-0.125-0.125
   25-0.125 0.500 0.000 -0.500-0.500-0.625 0.125 0.125 0.625 0.500-0.125 0.000
   29 0.125 0.625 0.125 -0.500-0.625-0.500 -0.125 0.000 0.500 0.500 0.000-0.125
   33 0.000 0.500-0.125 -0.625-0.500-0.500 0.000-0.125 0.500 0.625 0.125 0.125
   37 0.125-0.500 0.000 0.500 0.500 0.625 -0.125-0.125-0.625 -0.500 0.125 0.000
   41-0.125-0.625-0.125 0.500 0.625 0.500 0.125 0.000-0.500 -0.500 0.000 0.125
   45 0.000-0.500 0.125 0.625 0.500 0.500 0.000 0.125-0.500 -0.625-0.125-0.125
   49-0.250-0.375 0.000 0.375 0.375 0.125 0.250 0.250-0.125 -0.375-0.250 0.000
   53 0.250-0.125 0.250 0.375 0.125 0.375 -0.250 0.000-0.375 -0.375 0.000-0.250
   57 0.000-0.375-0.250 0.125 0.375 0.375 0.000-0.250-0.375 -0.125 0.250 0.250
   61 0.250 0.375 0.000 -0.375-0.375-0.125 -0.250-0.250 0.125 0.375 0.250 0.000
   65-0.250 0.125-0.250 -0.375-0.125-0.375 0.250 0.000 0.375 0.375 0.000 0.250
   69 0.000 0.375 0.250 -0.125-0.375-0.375 0.000 0.250 0.375 0.125-0.250-0.250
   73-0.125-0.375 0.125 0.500 0.375 0.250 0.125 0.250-0.250 -0.500-0.250-0.125
   77 0.125-0.250 0.250 0.500 0.250 0.375 -0.125 0.125-0.375 -0.500-0.125-0.250
   81 0.250-0.250 0.125 0.375 0.250 0.500 -0.250-0.125-0.500 -0.375 0.125-0.125
   85-0.250-0.500-0.125 0.375 0.500 0.250 0.250 0.125-0.250 -0.375-0.125 0.125
   89-0.125-0.500-0.250 0.250 0.500 0.375 0.125-0.125-0.375 -0.250 0.125 0.250
   93 0.125-0.375-0.125 0.250 0.375 0.500 -0.125-0.250-0.500 -0.250 0.250 0.125
   97 0.125 0.375-0.125 -0.500-0.375-0.250 -0.125-0.250 0.250 0.500 0.250 0.125
101-0.125 0.250-0.250 -0.500-0.250-0.375 0.125-0.125 0.375 0.500 0.125 0.250
105-0.250 0.250-0.125 -0.375-0.250-0.500 0.250 0.125 0.500 0.375-0.125 0.125
109 0.250 0.500 0.125 -0.375-0.500-0.250 -0.250-0.125 0.250 0.375 0.125-0.125
113 0.125 0.500 0.250 -0.250-0.500-0.375 -0.125 0.125 0.375 0.250-0.125-0.250
117-0.125 0.375 0.125 -0.250-0.375-0.500 0.125 0.250 0.500 0.250-0.250-0.125
121-0.125 0.250 0.000 -0.250-0.250-0.375 0.125 0.125 0.375 0.250-0.125 0.000
125 0.125 0.375 0.125 -0.250-0.375-0.250 -0.125 0.000 0.250 0.250 0.000-0.125
129 0.000 0.250-0.125 -0.375-0.250-0.250 0.000-0.125 0.250 0.375 0.125 0.125
133 0.125-0.250 0.000 0.250 0.250 0.375 -0.125-0.125-0.375 -0.250 0.125 0.000
137-0.125-0.375-0.125 0.250 0.375 0.250 0.125 0.000-0.250 -0.250 0.000 0.125
141 0.000-0.250 0.125 0.375 0.250 0.250 0.000 0.125-0.250 -0.375-0.125-0.125
145-0.250 0.375 0.000 -0.375-0.375-0.625 0.250 0.250 0.625 0.375-0.250 0.000
149 0.250 0.625 0.250 -0.375-0.625-0.375 -0.250 0.000 0.375 0.375 0.000-0.250
153 0.000 0.375-0.250 -0.625-0.375-0.375 0.000-0.250 0.375 0.625 0.250 0.250
157 0.250-0.375 0.000 0.375 0.375 0.625 -0.250-0.250-0.625 -0.375 0.250 0.000
161-0.250-0.625-0.250 0.375 0.625 0.375 0.250 0.000-0.375 -0.375 0.000 0.250
165 0.000-0.375 0.250 0.625 0.375 0.375 0.000 0.250-0.375 -0.625-0.250-0.250
169-0.375 0.500 0.000 -0.500-0.500-0.875 0.375 0.375 0.875 0.500-0.375 0.000
173 0.375 0.875 0.375 -0.500-0.875-0.500 -0.375 0.000 0.500 0.500 0.000-0.375
177 0.000 0.500-0.375 -0.875-0.500-0.500 0.000-0.375 0.500 0.875 0.375 0.375
181 0.375-0.500 0.000 0.500 0.500 0.875 -0.375-0.375-0.875 -0.500 0.375 0.000
185-0.375-0.875-0.375 0.500 0.875 0.500 0.375 0.000-0.500 -0.500 0.000 0.375
189 0.000-0.500 0.375 0.875 0.500 0.500 0.000 0.375-0.500 -0.875-0.375-0.375
193-0.250 0.500 0.125 -0.375-0.500-0.750 0.250 0.375 0.750 0.375-0.375-0.125
197 0.250 0.750 0.375 -0.375-0.750-0.500 -0.250 0.125 0.500 0.375-0.125-0.375
201 0.375 0.750 0.250 -0.500-0.750-0.375 -0.375-0.125 0.375 0.500 0.125-0.250
205-0.375 0.375-0.125 -0.500-0.375-0.750 0.375 0.250 0.750 0.500-0.250 0.125
209-0.125 0.375-0.375 -0.750-0.375-0.500 0.125-0.250 0.500 0.750 0.250 0.375
213 0.125 0.500-0.250 -0.750-0.500-0.375 -0.125-0.375 0.375 0.750 0.375 0.250
217 0.250-0.500-0.125 0.375 0.500 0.750 -0.250-0.375-0.750 -0.375 0.375 0.125
221-0.250-0.750-0.375 0.375 0.750 0.500 0.250-0.125-0.500 -0.375 0.125 0.375
225-0.375-0.750-0.250 0.500 0.750 0.375 0.375 0.125-0.375 -0.500-0.125 0.250
229 0.375-0.375 0.125 0.500 0.375 0.750 -0.375-0.250-0.750 -0.500 0.250-0.125
233 0.125-0.375 0.375 0.750 0.375 0.500 -0.125 0.250-0.500 -0.750-0.250-0.375
237-0.125-0.500 0.250 0.750 0.500 0.375 0.125 0.375-0.375 -0.750-0.375-0.250
241-0.125 0.000 0.000 0.000 0.000-0.125 0.125 0.125 0.125 0.000-0.125 0.000
245 0.125 0.000 0.000 0.000 0.000 0.125 -0.125-0.125-0.125 0.000 0.125 0.000
249-0.375 0.000 0.000 0.000 0.000-0.375 0.375 0.375 0.375 0.000-0.375 0.000
253 0.375 0.000 0.000 0.000 0.000 0.375 -0.375-0.375-0.375 0.000 0.375 0.000

timing point number   50
-cpu time =       2.48 seconds
-real time =       6.77 seconds

total number of electrons = 18

newocc : BUG -
nelect must be a positive number, while
the calling routine ask nelect= -1.98713687E+00.
Action : contact ABINIT group.

Delivered 5 WARNINGs and 3 COMMENTs to log file.

leave_new : decision taken to exit ...

SOS!_About GW approximation!, Huiyong Deng, 09/14/2006
- Re: [abinit-forum] SOS!_About GW approximation!, Riad Shaltaf, 09/14/2006
  - Re: [abinit-forum] SOS!_About GW approximation!, Fabien Bruneval, 09/15/2006
    - SOS!_About GW approximation!, Xiao Deng, 09/25/2006