GW0 only completes 1

[mef362]

Hi,

I'm hoping that someone can provide a little insight into why my GW0 (NELM=4) calculation fails/freezes after the first step. I'm able to complete the G0W0 calculation quickly (within 20 mins) so I would think doing a GW0 calculation is possible. I'm just trying to do a gamma-point calculation. Here are my input variables:

Code: Select all

 ISTART   = 1
 NBANDS   = 192
 
 LPLANE = .TRUE.
 NCORE  = 16
 
 PREC   = Normal
 LREAL  = .FALSE.
 ENMAX  = 400.00
 NELM   = 4
 ISYM   = 0
 ISMEAR = 0
 SIGMA  = 0.01
 
 ALGO = GW0
 NOMEGA = 100

Here is the end of my output files:

Code: Select all

NQ=   1    0.0000    0.0000    0.0000, 
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
 performed       1439000 updates of chi_q(r,r)
 total number of BLAS operations    73916.93 Gflops
 resolving degeneracies of screened two electron integrals
 
 
 calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
 shmem allocating  15 responsefunctions rank=  2544
 response function shared by NCSHMEM nodes    1
 Doing            1  frequencies on each core in blocks of           15
NQ=   1    0.0000    0.0000    0.0000,

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 QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
 for sc-GW calculations column KS-energies equals QP-energies in previous step
 and V_xc(KS)=  KS-energies - (<T + V_ion + V_H > + <T+V_H+V_ion>^1  + <V_x>^1)
 
 k-point   1 :       0.0000    0.0000    0.0000
  band No.  KS-energies  QP-energies   sigma(KS)   V_xc(KS)     V^pw_x(r,r')   Z            occupation
 
      1     -22.4286     -33.3835     -26.6849     -16.5882     -26.9624       1.0850       2.0000       0.2084
      2     -22.3997     -33.0948     -26.7707     -16.6552     -27.0174       1.0573       2.0000       0.1826
      3     -22.3995     -33.1753     -26.7044
.
.
.
    190       2.9146       5.8485      -2.0153      -4.9741      -1.9847       0.9916       0.0000      -0.0013
    191       2.9162       5.8542      -2.0194      -4.9711      -1.9842       0.9954       0.0000       0.0002
    192       3.0134       4.2175      -0.7690      -1.9960      -0.7392       0.9812       0.0000       0.0022
 
 
--------------------------------------------------------------------------------------------------------
 
 
  QP_SHIFT:  cpu time    0.4429: real time    0.4528
    GWLOOP:  cpu time  913.9981: real time  916.8295
 shmem allocating  15 responsefunctions rank=  2544
 response function shared by NCSHMEM nodes    1
 all allocation done, memory is now:
 total amount of memory used by VASP on root node  1719366. kBytes
========================================================================
 
   base      :      30000. kBytes
   nonl-proj :       9312. kBytes
   fftplans  :       3203. kBytes
   grid      :       3103. kBytes
   one-center:        150. kBytes
   HF        :        750. kBytes
   nonlr-proj:       1065. kBytes
   wavefun   :        304. kBytes
   2eintegral:         12. kBytes
   response  :    1671467. kBytes
 
 
 
--------------------------------------------------------------------------------------------------------
 
 
NQ=   1    0.0000    0.0000    0.0000, 
   KRAMKRO:  cpu time   39.9149: real time   39.9221

As you can see, the first step completes successfully (G0W0); however, the calculation freezes when starting the 2nd step. I have tried increasing (2x) the number of nodes but I still have the same problem. In addition, there seems to be substantial memory available at this point.

I have the same problem when trying to do a scGW0 calculation.

FYI, I'nm using VASP-5.4.1
Thanks in advance for any suggestions

[huangj3]

What if you set NCORE=1?

huangj3