The ABINIT Users Mailing List ( CLOSED )

[flavien aubert <flavien.aubert@univ-rennes1.fr>]

Hi,
I've got some problems doing response fonction calculation concerning phonon 
frequencies. I do these calculations on the (EDO-TTF)2PF6 compound in the 
metallic phase where there are 47 atoms in the cell.
As in the Tutorials, i have three datasets in my .in file and the problem 
occur in the third one. Without the memory options (mkmem, mk1mem and 
mkqmem), i tried to calculate phonons frequencies at q vector (b*-a*)/2. the 
calculation converged  but there was a problem of memory when writing the 
wavefunction output files so i decided to use the memory options and to put 
all of them at 0 and i obtained the following error message(at the end). 
these calculations were made at the CINES (     
http://www.cines.fr/anglais0.html ) using parallel calculation.
i add that this calculation works when the job is made on only one processor

i attached the .in files (for a test, i used very low convergence criteria, i 
know that i would have to increase them, here i just want to discuss of the 
error message)  

every suggestion would be greatly appreciated. 
Sincerely,
Flavien Aubert

0:-P-0000 == DATASET  3 =====================================================
=============
   0:-P-0000
   0: mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.
   0:
   0: mkfilename : getwfq/=0, take file _WFQ from output of DATASET   2.
.
.
.
0:-P-0000
   0:-P-0000           - hdr_check: checking restart file header for 
consistency
 -
   0:-P-0000
   0:-P-0000
   0:-P-0000         current calculation                         restart file
   0:-P-0000         -------------------                         ------------
   0:-P-0000
   0:-P-0000   calculation expects a wavefunction    |  input file contains a 
wa
vefunction
.
.
.
0:-P-0000  inwffil about to open unit  13 for file=edo_WFGS_P-0000
   0: newkpt : in paral mode, only node 0 describes in the main output file 
the
copying of wfs.
   0:-P-0000 - newkpt: read input wf with ikpt,npw=   1    6163, make 
ikpt,npw=
  1    6163
   0:-P-0000 - newkpt: read input wf with ikpt,npw=   2    6165, make 
ikpt,npw=
  2    6165
   0:-P-0000 - newkpt: read input wf with ikpt,npw=   3    6152, make 
ikpt,npw=
  3    6152
   0:-P-0000 - newkpt: read input wf with ikpt,npw=   4    6152, make 
ikpt,npw=
  4    6152
   0:-P-0000
   0:-P-0000  rwwf: ERROR -
   0:-P-0000   Reading option of rwwf. Trying to read
   0:-P-0000   the (npw,nspinor,nband) record of a wf file, unit=   3
   0:-P-0000   gave iostat=  -1. Your file is likely not correct.
   0:-P-0000   Action: check your input wf file.
   0:-P-0000
   0:-P-0000  leave_new : decision taken to exit ...
   0:-P-0000  leave_new : synchronization done...
   0:-P-0000  leave_new : exiting...
# Crystalline edottf2-pf6
#memory options
mkmem 0
mk1mem 0
mkqmem 0

#datasets
ndtset 3

#dataset1
iscf1 5
prtden1 1
kptopt1 1          
tolvrs1 1.0d-5 
                 
#response function calculation
#dataset 2
nqpt2 1
qpt2 -0.5 0.5 0.0
getwfk2 1
getden2 1
kptopt2 3
tolwfr2 1.0d-5
iscf2 -2

#dataset 3
rfphon3 1
rfatpol3 1 47
rfdir3 1 1 1
nqpt3 1
qpt3 -0.5 0.5 0.0
getwfk3 1
getwfq3 2
kptopt3 3
tolvrs3 1.0d-4
iscf3 5

#Definition of occupation numbers
occopt 7
tsmear 0.5 eV



enunit 1
prteig 1


znucl  16 8 6 15 9 1



#Definition of the unit cell
acell
7.1970 7.3430 11.948 angstrom

angdeg
 93.454 75.158 97.405


#Definition of the atom types
ntypat
6
#Definition of the atoms
natom
 47
typat
1 1 1 1 2 2 3 3 3 3 3 3 3 3 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 
6
6 6 6 6 6 6 6

xred
3.9344680533E-01  3.0914584787E-01  6.8153371890E-01
              2.1675229085E-01  1.6273698922E-01  4.6312637233E-01
              7.8455119205E-01  3.4828086787E-01  5.2085333131E-01
              6.1048510137E-01  1.8796506390E-01  3.1344450639E-01
              5.5243425603E-01  4.1037558932E-01  8.5615252772E-01
              9.3440692401E-01  4.4312970832E-01  6.9972668991E-01
              5.3696008014E-01  2.8769651294E-01  5.4201695839E-01
              4.6221629005E-01  2.2159627492E-01  4.5043806351E-01
              5.8886447292E-01  3.7625287311E-01  7.4056657192E-01
              2.4314864099E-01  9.2313944227E-02  3.2010984118E-01
              7.6811406554E-01  3.9373233426E-01  6.6692350887E-01
              4.2426268411E-01  1.0367826151E-01  2.5150155591E-01
              7.2206812844E-01  5.0690751204E-01  8.8813305724E-01
              9.0279680459E-01  4.2693881347E-01  8.2393656911E-01
             -3.9344680533E-01 -3.0914584787E-01 -6.8153371890E-01
             -2.1675229085E-01 -1.6273698922E-01 -4.6312637233E-01
             -7.8455119205E-01 -3.4828086787E-01 -5.2085333131E-01
             -6.1048510137E-01 -1.8796506390E-01 -3.1344450639E-01
             -5.5243425603E-01 -4.1037558932E-01 -8.5615252772E-01
             -9.3440692401E-01 -4.4312970832E-01 -6.9972668991E-01
             -5.3696008014E-01 -2.8769651294E-01 -5.4201695839E-01
             -4.6221629005E-01 -2.2159627492E-01 -4.5043806351E-01
             -5.8886447292E-01 -3.7625287311E-01 -7.4056657192E-01
             -2.4314864099E-01 -9.2313944227E-02 -3.2010984118E-01
             -7.6811406554E-01 -3.9373233426E-01 -6.6692350887E-01
             -4.2426268411E-01 -1.0367826151E-01 -2.5150155591E-01
             -7.2206812844E-01 -5.0690751204E-01 -8.8813305724E-01
             -9.0279680459E-01 -4.2693881347E-01 -8.2393656911E-01
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              1.0553955306E-02 -2.2048786505E-01 -2.1273158526E-02
             -3.9886846844E-02 -2.4641745247E-02  1.3961245940E-01
              2.3156551961E-01  3.2313903159E-02 -1.0615264527E-02
             -1.0553955306E-02  2.2048786505E-01  2.1273158526E-02
              3.9886846844E-02  2.4641745247E-02 -1.3961245940E-01
             -2.3156551961E-01 -3.2313903159E-02  1.0615264527E-02
              1.1211939237E-01  4.4371497801E-02  2.9127234878E-01
              4.6331815751E-01  6.3210826162E-02  1.5959596730E-01
             -1.1211939237E-01 -4.4371497801E-02 -2.9127234878E-01
             -4.6331815751E-01 -6.3210826162E-02 -1.5959596730E-01
              6.9545245977E-01  4.9188471361E-01  9.8216588152E-01
              7.3032201146E-01  6.5373087042E-01  8.6962507236E-01
              1.0292234170E+00  5.0550023050E-01  8.4697860124E-01
              8.9685876811E-01  2.8056987955E-01  8.4238938795E-01
             -7.3032201146E-01 -6.5373087042E-01 -8.6962507236E-01
             -6.9545245977E-01 -4.9188471361E-01 -9.8216588152E-01
             -8.9685876811E-01 -2.8056987955E-01 -8.4238938795E-01
             -1.0292234170E+00 -5.0550023050E-01 -8.4697860124E-01

#Definition of the planewave basis set
ecut 10
#ecut2 30           # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 1             # LDA
#Definition of the k-point grid


ngkpt 4 4 4


nshiftk 1         
shiftk 0.5 0.5 0.5

#definition of the SCF procedure
nstep 3         # Maximal number of SCF cycles