The ABINIT Users Mailing List ( CLOSED )

[Julie Smart <smart.julie@rocketmail.com>]

Hello,

Thanks so much for replying me. I hope abinit developers would help me get rid of the bug.

A friend has informed me that there's a good way to reduce the volume of the k-points and the nband by using the method in the following paper: PHYSICAL REVIEW B 78, 085125 ͑2008͒ in calcuuulating the imaginary part of dielectric function.

If you know anything about this method, will you kindly share with me?

Thanks for your kind directions to the new variables.

Regards,
Julie

---

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Sent: Wednesday, February 11, 2009 11:30:22 PM
Subject: Re: [abinit-forum] terminated run by a warning

Hi,

Unfortunately I can not explain what is going on with your case ...
However, the warnings you get seem not related to the error encountered by abinip with your case. When Abinit is run in parallel, the error messages and the "real" logs are written to log files, one per process. If I am correct (since i have modified a little bit you input, not run the same version of abinit, unlikely used the same number of processors), in you case the real error message is of the following kind :"""
 rwwf : BUG -
  Reading option of rwwf. One should have npw=np

w1
  However, npw= 6868, and npw1= 6820.
  Action : contact ABINIT group.

 rwwf : BUG -
  Reading option of rwwf. One should have npw=npw1
  However, npw= 6851, and npw1= 6820.
  Action : contact ABINIT group.

 rwwf : BUG -
  Reading option of rwwf. One should have npw=npw1
  However, npw= 6863, and npw1= 6820.
  Action : contact ABINIT group.

...
"""
Each process compute its own number of plane wave and all of them are differents. Does anyone knows  this bug already ?

By the way, do you know you could shorten quite a bit the SCF run by using iprcel1 48, iscf1 7, diecut1 1 and nline1 9 ?

regards

PMA

On Wed, Feb 11, 2009 at 10:04 AM, Julie Smart <smart.julie@rocketmail.com> wrote:

Hello,

I have posted the following email once a few days ago, sorry me to resend it, but since I need to know the reason, I post it again.

I have a problem calculating the imaginary part of dielectric function. I receive a warning in the log that stops me in the second NSC loop, please find it in the enclosed.

I have increased the nband by adding the frequency/energy I needed, but I do not know why I am receiving such a stopping warning:

hdr_check: WARNING -
-P-0000   k pt num    1 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    2 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    3 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    4 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    5 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    6 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    7 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    8 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num    9 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num   10 input nband=      44 not equal disk file nband=      22
-P-0000
-P-0000  hdr_check: WARNING -
-P-0000   k pt num   11 input nband=      44 not equal disk file nband=      22

-P-0000  inwffil about to open unit  11 for file=t1x_WF1_P-0000
-P-0000  wfconv:    22 bands initialized randomly with npw=  6820, for ikpt=     1
-P-0000  wfconv:    22 bands initialized randomly with npw=  6854, for ikpt=     2
-P-0000  wfconv:    22 bands initialized randomly with npw=  6868, for ikpt=     3
-P-0000  wfconv:    22 bands initialized randomly with npw=  6873, for ikpt=     4
-P-0000  wfconv:    22 bands initialized randomly with npw=  6872, for ikpt=     5
-P-0000  wfconv:    22 bands initialized randomly with npw=  6850, for ikpt=     6
-P-0000  wfconv:    22 bands initialized randomly with npw=  6844, for ikpt=     7
-P-0000  wfconv:    22 bands initialized randomly with npw=  6856, for ikpt=     8
-P-0000  wfconv:    22 bands initialized randomly with npw=  6869, for ikpt=     9
-P-0000  wfconv:    22 bands initialized randomly with npw=  6854, for ikpt=    10
-P-0000  wfconv:    22 bands initialized randomly with npw=  6845, for ikpt=    11
-P-0000  wfconv:    22 bands initialized randomly with npw=  6841, for ikpt=    12
-P-0000  wfconv:    22 bands initialized randomly with npw=  6863, for ikpt=    13
-P-0000  wfconv:    22 bands initialized randomly with npw=  6866, for ikpt=    14
-P-0000  wfconv:    22 bands initialized randomly with npw=  6850, for ikpt=    15
-P-0000  wfconv:    22 bands initialized randomly with npw=  6848, for ikpt=    16
-P-0000  wfconv:    22 bands initialized randomly with npw=  6842, for ikpt=    17
-P-0000  wfconv:    22 bands initialized randomly with npw=  6852, for ikpt=    18
-P-0000  wfconv:    22 bands initialized randomly with npw=  6837, for ikpt=    19
-P-0000  leave_test : synchronization done...
-P-0000  leave_test : exiting...
STOP 1
STOP 1
STOP 1
STOP 1

the input is:

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  22    
  nstep1 500 
 kptopt1 1
 nbdbuf1 0
 prtden1 1   getden1 0   getwfk1 0   

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2 
   nband2  44 
   nstep2 500
  kptopt2  1
  getwfk2  1   getden2 1 

#Third dataset : NSC run with large number of bands, and points in the the full BZ
    iscf3 -2 
   nband3  44 
   nstep3  500
  kptopt3  2
  getwfk3  2   getden3 1 


#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nband4  44  
  nstep4  1  nline4  0
 kptopt4  2  

   nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3

#Fifth dataset : ddk response function along axis 2
   iscf5 -3
  nband5  44  
  nstep5  1  nline5  0
 kptopt5  2  

   nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3

#Sixth dataset : ddk response function along axis 3
   iscf6 -3
  nband6  44  
  nstep6  1  nline6  0
 kptopt6  2  

   nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3


#Data common to all datasets
 nshiftk 1
 shiftk  0.0 0.0 0.5
 ngkpt  12 12 8       

 acell   6.0445081230E+00  6.0445081230E+00  9.7638554549E+00 Bohr
 amu 65.39  15.9994
 iprcel 45
 ecut 60            
 iscf 3
 ixc 3
 natom  4  nbdbuf 2
 ntypat  2
 angdeg 90 90 120
 xred         3.3333333333E-01  6.6666666667E-01 -3.3300232113E-16
              6.6666666667E-01  3.3333333333E-01  5.0000000000E-01
              3.3333333333E-01  6.6666666667E-01  3.7863682474E-01
              6.6666666667E-01  3.3333333333E-01  8.7863682474E-01
 tnons        0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.5000000
              0..0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.5000000
              0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.5000000
              0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.0000000
 typat  1 1 2 2  tolwfr  1.e-18
 znucl  30 8
mkmem 0

I'd be grateful to have your kind reply soon.

Regards,
Julie

--
Pierre-Matthieu Anglade