I use the "conducti" tool to compute the conductivity.
But as I add k-points more than one or change a number of k-point shifts, appears the following error:
Please, give the name of the data file ...
The name of the data file is :
cond.in
Give the name of the output file ...
The name of the output file is :
cond.out
rprimd(bohr) = 4.23369 0.00000 6.37853
-2.11684 3.66648 6.37853
-2.11684 -3.66648 6.37853
natom = 9
nkpt,mband = 16 45
ecut = 30.00000 Ha
fermie = 1.12823 Ha 30.70070 eV
Temp = 0.00095 Ha 300.00139 Kelvin
At line 250 of file conducti_nc.F90 (unit = 15, file = 'cond.in')
Fortran runtime error: End of file
Content of cond.in file:
1
ABo_DS3_1WF28
ABo_DS4_1WF29
ABo_DS5_1WF30
ABo_DS2_WFK
9.50049E-04
1.000
0.00735 2.0
Content of a directory with the files:
Code: Select all
phys450@phys450-pc home/phys450/conducti_June16_2013 $ ls
ab.files ABo_DS1_EIG.nc ABo_DS2_WFK ABo_DS5_1WF30 AB_tmp_1WF1_EIG
AB.in ABo_DS1_WFK ABo_DS3_1WF28 ABo_DS5_DEN30 cond.files
ABo_DS1_DDB ABo_DS2_DEN ABo_DS3_DEN28 ABo_OUT.nc cond.in
ABo_DS1_DEN ABo_DS2_EIG ABo_DS4_1WF29 AB.out log
ABo_DS1_EIG ABo_DS2_EIG.nc ABo_DS4_DEN29 AB.psp
Please, prompt, what do I need to change in order the tool to work properly.
Thanks!
Serge.