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[Kevin <mingyang@nus.edu.sg>]

Dear all,

 

I am trying to do the GW calculations of beta-Si3N4. But in the first try to 
do
the GW convergence test, it is noted that there is no sufficient memory to do
the calculations. The input and output file are attached. Please help to
examine these and correct the wrong input parameters. 

 

Many thanks.

 

Best regards,

Yang Ming

 

******

Computational Condensed Matter Physics

Department of Physics

National University of Singapore

Singapore, 119260

Tel: (65) 65164335 (office)

Email: mingyang@nus.edu.sg

 
_________________________________________________________
ndtset      3

 

# Dataset1: usual self-consistent ground-state calculation

# Definition of the k-point grid

kptopt1  1            # Option for the automatic generation of k points,

nshiftk1 1

shiftk1  0.0  0.0  0.5

ngkpt1   4 4 8

 

# Definition of the SCF procedure

toldfe1  5.0d-7    # Will stop when this tolerance is achieved on total energy

prtden1  1         # Print out density

 

# Dataset2: calculation of kss file

# Definition of k-points

kptopt2  0              # K-points will be provided

nkpt2    1              # Take only 1 k-point:

kpt2     0.0  0.0  0.0  # the Gamma point

istwfk2  1              # Option needed for special k-points like Gamma

# Definition of the SCF procedure

iscf2    -2             # Non self-consistent calculation

getden2  -1             # Read previous density file

tolwfr2  1.0d-10        # Still get it converged

nband2   40

 

# Definition of parameters for the calculation of the kss file

nbandkss2 -1        # Number of bands in KSS file (the maximum possible)

 

# Dataset3: Calculation of the screening (epsilon^-1 matrix)

optdriver3  3

getkss3     -1

nband3      60

ecutwfn3    5.0

ecuteps3    6.0

ppmfrq3    16.0 eV

 

                

acell 2*14.385 5.436          

rprim  0.86602540378 0.50000000000 0.00000000000  

      -0.86602540378 0.50000000000 0.00000000000

       0.00000000000 0.00000000000 1.00000000000

angdeg 90 90 120

 

 

#Definition of the atom types

ntypat 2        

znucl 7 14                                     

#Definition of the atoms

natom 14           # There are two atoms

typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2         

xred              # This keyword indicate that the location of the atoms

              3.3333333333E-01  6.6666666667E-01  2.5000000000E-01

             -3.3333333333E-01 -6.6666666667E-01  7.5000000000E-01

              3.3067121963E-01  2.9756725401E-02  2.5000000000E-01

             -2.9756725401E-02  3.0091449423E-01  2.5000000000E-01

             -3.0091449423E-01 -3.3067121963E-01  2.5000000000E-01

             -3.3067121963E-01 -2.9756725401E-02  7.5000000000E-01

              2.9756725401E-02 -3.0091449423E-01  7.5000000000E-01

              3.0091449423E-01  3.3067121963E-01  7.5000000000E-01

              1.7525360618E-01  7.6806798294E-01  2.5000000000E-01

             -7.6806798294E-01 -5.9281437677E-01  2.5000000000E-01

              5.9281437677E-01 -1.7525360618E-01  2.5000000000E-01

             -1.7525360618E-01 -7.6806798294E-01  7.5000000000E-01

              7.6806798294E-01  5.9281437677E-01  7.5000000000E-01

             -5.9281437677E-01  1.7525360618E-01  7.5000000000E-01

 

#Definition of the planewave basis set

ecut 35

         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure

nstep 60              

diemac 4.0           

symmorphi 0

iscf      5

Since the number of g's to be written on file

 was 0 or too large, it has been set to the max. value.,

 computed from the union of the sets of G vectors for the different k-points.

 Number of g-vectors written on file is:  9573

 

 Since the number of bands to be computed was (-1) or

 too large, it has been set to the max. value. allowed for each k,

 thus, the minimum of the number of plane waves for each k point.

 Number of bands written on file is:  9573

 

 Since the number of bands to be computed

 is equal to the nb of G-vectors found for each k-pt,

 the program will perform complete diagonalizations.

 

 Amount of disk space required by _STA file= 1398.72 Mbytes.

 

 Opening file for KS structure output: SiNo_DS2_KSS

 number of Gamma centered plane waves   9573

 number of Gamma centered shells   1601

 number of bands   9573

 maximum angular momentum components      3

 number of symmetry operations  3 (without inversion)

   *   g( 1)=  0  0  0

   *   g( 2)= -1  0  0

   *   g( 3)=  1  0  0

   *   g( 4)=  0  1  0

   *   g( 5)=  0 -1  0

   *   g( 6)=  1 -1  0

   *   g( 7)= -1  1  0

   *   g( 8)= -1 -1  0

   *   g(9567)= -4  4  7

   *   g(9568)=  4  0 -7

   *   g(9569)= -4  0  7

   *   g(9570)=  0 -4 -7

   *   g(9571)=  0  4  7

   *   g(9572)= -4  4 -7

   *   g(9573)=  4 -4  7

 

 k-point   1

 Calculating <G|H|G'> elements

 

 Begin complete diago for ikpt=  1

 - Size of mat.= 9573

forrtl: severe (41): insufficient virtual memory

Image              PC        Routine            Line        Source            
 

abinis             08AB4E2C  Unknown               Unknown  Unknown

abinis             08AB4924  Unknown               Unknown  Unknown

abinis             08A93C71  Unknown               Unknown  Unknown

abinis             08A5FD70  Unknown               Unknown  Unknown

abinis             08A7E66E  Unknown               Unknown  Unknown

abinis             08A7E6D7  Unknown               Unknown  Unknown

abinis             0816F1E3  Unknown               Unknown  Unknown

abinis             0812B836  Unknown               Unknown  Unknown

abinis             080AC8AD  Unknown               Unknown  Unknown

abinis             0806B271  Unknown               Unknown  Unknown

abinis             080598F1  Unknown               Unknown  Unknown

abinis             080504BC  Unknown               Unknown  Unknown

abinis             0804ACFC  Unknown               Unknown  Unknown

Unknown            B7C85423  Unknown               Unknown  Unknown

abinis             0804ABB1  Unknown               Unknown  Unknown