Compensation charge over fine fft grid in nscf run with PAW

Moderators: torrent, jzwanzig

Post Reply
thanusit
Posts: 70
Joined: Thu Jan 14, 2010 4:20 am

Compensation charge over fine fft grid in nscf run with PAW

Post by thanusit » Thu Mar 16, 2017 5:27 am

Dear All
I've tried to generate the input files for the Boltzrap code in the calculation using PAW, with Abinit 8.0.8b.
I used the the input files from "tpaw1" as my study. I added to the input file a nscf calculation (dataset2)
following a usual ground state scf (dataset1), at higher k-grid density. The input file is listed as below.
The log file are attached.

Code: Select all

# =======================================
# Input for PAW1 tutorial
# Diamond at experimental volume
# =======================================
ndtset 2

#dataset1: ground state scf
ngkpt1 6 6 6

#dataset2: nscf at a denser k-grid & output the files for Boltztrap code
iscf2 -3
getden2 1
ngkpt2 12 12 12
prtbltztrp2 1

#Cell and atoms definition
 acell 3*3.567 angstrom
 rprim 0.0 1/2 1/2
       1/2 0.0 1/2
       1/2 1/2 0.0
 ntypat 1  natom 2  typat 2*1
 xred 0.0 0.0 0.0
      1/4 1/4 1/4
 znucl 6  nband 6

#Grid definitions
 ecut 15.
 ecutsm 0.5

#PAW-Energy CUToff for the Double Grid
pawecutdg 50

#SCF cycle parameters
 tolvrs 1.0d-10
 nstep 20

#K-points and sym
 nsym 0       
 occopt 1
 kptopt 1
 nshiftk 4
 shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

#I/O parameters
prtden 1 prtdos 2


The calculation was completed and all the needed files were generated. I checked the output file for the "PAW TEST" section
and found:
-for dataset1 (scf)

Code: Select all

 
PAW TEST:
 ==== Compensation charge inside spheres ============
 The following values must be close to each other ...
 Compensation charge over spherical meshes =      0.413178580175431
 Compensation charge over fine fft grid    =      0.413177280327792


for dataset2 (nscf)

Code: Select all

 PAW TEST:
 ==== Compensation charge inside spheres ============
 The following values must be close to each other ...
 Compensation charge over spherical meshes =      0.413178429102933
 Compensation charge over fine fft grid    =      0.000000000000000


I am not sure if the "Compensation charge over fine fft grid = 0.000000000000000" is what we normally
have when doing nscf in calculations using PAW? , or if I did something wrong?

Kind Regards,
Thanusit
Attachments
tpaw1_1.log
(190.75 KiB) Downloaded 200 times

Post Reply