[Pw_forum] Re [3] : PP-US of Au

[reza shidpoor]

*Dear Gabriele *

*Thank you for your comment. I know that you and co-workers attempt
perseveringly so
I apperciate from your efforts but I mention some points :

1 ) All of examples ( 35 examples ) has been run successfully.
2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 Gigabyte DDR3).
3 ) I tested a case . I used informations related to 01 example ( Si - scf
).
    I constructed a input file from a imaginary 13-atom Si cluster that is
different from
    previous input file in type of atoms and pseudopotential. Then I run scf
calculation both of them.*

*Input File related to Au :

 &control
    calculation='scf'
    title='Au13Cluster'
    restart_mode='from_scratch'
    outdir='./tmp'
    prefix='Au13'
    etot_conv_thr=1.0D-4
    pseudo_dir = './'
 /
 &system
    ibrav= 2, celldm(1) =  38,nat=  13, ntyp= 1,
    ecutwfc =40.0, ecutrho=400.0,
    occupations='smearing',smearing='gaussian',degauss=0.01,
    nspin=1,
 /
 &electrons
   electron_maxstep=100,
   diagonalization='cg',
   conv_thr=1.0D-6,
   mixing_beta=0.5,
 /
&ions
   ion_dynamics='bfgs'
/
&cell
/

ATOMIC_SPECIES
 Au  196.97  Au.pbe-nd-van.UPF
ATOMIC_POSITIONS {angstrom}
Au      4.844   4.844   4.844
Au      0.000   4.844   7.833
Au      4.844   7.833   0.000
Au      4.844   7.833   9.688
Au      9.688   4.844   1.855
Au      1.855   0.000   4.844
Au      1.855   9.688   4.844
Au      4.844   1.855   9.688
Au      7.833   9.688   4.844
Au      4.844   1.855   0.000
Au      9.688   4.844   7.833
Au      7.833   0.000   4.844
Au      0.000   4.844   1.855
K_POINTS {automatic}
2 2 2  1 1 1        *


*After of several minutes, the result was *


    * Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       110.74 Mb     (  84386,  86)
        NL pseudopotentials           217.61 Mb     (  84386, 169)
        Each V/rho on FFT grid         51.50 Mb     (3375000)
        Each G-vector array             9.18 Mb     (1203541)
        G-vector shells                 0.03 Mb     (   3661)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.11 Mb     (     86,  86)
        Each <psi_i|beta_j> matrix      0.22 Mb     (    169,  86)
        Arrays for rho mixing         411.99 Mb     (3375000,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.356687

     starting charge  142.84904, renormalised to  143.00000

     negative rho (up, down):  0.357E+00 0.000E+00
     Starting wfc are  117 atomic wfcs

     total cpu time spent up to now is    255.53 secs

     per-process dynamical memory:  1035.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    51.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  2.1
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pw.x               000000000052089C  addusdens_                 27
addusdens.f90
pw.x               00000000004DCB76  sum_band_                 153
sum_band.f90
pw.x               000000000044B7D7  electrons_                287
electrons.f90
pw.x               000000000040BA6E  MAIN__                     92
pwscf.f90
pw.x               000000000040B8DC  Unknown               Unknown  Unknown
libc.so.6          00002B500B54CABD  Unknown               Unknown  Unknown
pw.x               000000000040B7D9  Unknown               Unknown  Unknown*


 *Now , for input file related Si *

*&control
    calculation='scf
    title='Si13Cluster
    restart_mode='from_scratch
    outdir='./tmp
    prefix='Si13
    etot_conv_thr=1.0D-4
    pseudo_dir = './
 /
 &system
    ibrav=  2, celldm(1) =  38,nat=  13, ntyp= 1,
    ecutwfc =40.0, ecutrho=400.0,
    occupations='smearing',smearing='mp',degauss= 0.01,
    nspin=1,
 /
 &electrons
   electron_maxstep=100,
   diagonalization='cg',
   conv_thr=1.0D-6,
   mixing_beta=0.5,
 /
&ions

/
&cell
/

ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
Si    0.000 0.000 0.000
Si      0.000   4.844   7.833
Si      4.844   7.833   0.000
Si      4.844   7.833   9.688
Si      9.688   4.844   1.855
Si      1.855   0.000   4.844
Si      1.855   9.688   4.844
Si      4.844   1.855   9.688
Si      7.833   9.688   4.844
Si      4.844   1.855   0.000
Si      9.688   4.844   7.833
Si      7.833   0.000   4.844
Si      0.000   4.844   1.855
K_POINTS {automatic}
2 2 2  1 1 1
*
*And the result was :*

*...............
...............
iteration # 50     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  2.38E-05,  avg # of iterations =  3.8

     negative rho (up, down):  0.442E-07 0.000E+00

     total cpu time spent up to now is   7717.21 secs

     total energy              =     -97.69548088 Ry
     Harris-Foulkes estimate   =     -97.70290819 Ry
     estimated scf accuracy    <       0.46657030 Ry

 iteration # 51     ecut=    40.00 Ry     beta=0.50
     CG style diagonalization
     ethr =  2.38E-05,  avg # of iterations =  3.0

     negative rho (up, down):  0.250E-07 0.000E+00

     total cpu time spent up to now is   7843.25 secs

     total energy              =     -97.69672289 Ry
     Harris-Foulkes estimate   =     -97.69637710 Ry
     estimated scf accuracy    <       0.33411951 Ry
...................
...................
...................*
*and continues : The simulation was done simply !!!!!!*


*Dear Gabriele

I have almost waste one month because of this problem and I diddnot solve
problem.

With regard to 1,2,3 points , Are you agree with me that the source of
problem is only and only pseudopotential ?

Best wishes.

Reza.Shidpour
Institute for Nanoscienec and Nanotechnology,
Sharif University of Technology (SUT)
*
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