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

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