Weird problems for pw2bgw.x calculations

amosyang's picture
Submitted by amosyang on Mon, 09/11/2017 - 01:21

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Dear BerkeleyGW users and develpers,

Recently, I am trying to calculate the optical absorption of double-layer MoS2 using the BerkeleyGW-1.2. Following the instructions of manual and examples, I set up the input file. In calculating the SCF and WFN, it works well. But when I after WFNq calculations, I am stopped by the weird problem of running pw2bgw.x for the WFNq. " from PW2BGW : error # 1"

The input file for the SCF is as:
&system
ibrav=0,
celldm(1)= 6.018842
nat=6,
ntyp=2,
ecutwfc=350.0d0,
occupations='smearing'
smearing='gaussian'
degauss=0.02
/
&electrons
diagonalization='cg'
conv_thr=1.0d-10
diago_full_acc = .true.
startingwfc = 'random'
/

ATOMIC_POSITIONS alat
Mo 0.5000000 0.2886750 0.9921562
Mo -0.0000000 0.5773500 3.0286738
S -0.0000000 0.5773500 0.5591654
S 0.5000000 0.2886750 2.5956560
S -0.0000000 0.5773500 1.4251688
S 0.5000000 0.2886750 3.4616633

CELL_PARAMETERS alat
1.000000 0.000000 0.000000
-0.500000 0.866025 0.000000
0.000000 0.000000 5.945156
K_POINTS automatic
24 24 1 1 1 0

The input file for the WFN is as:

&control
calculation='bands'
prefix='mos2'
...

CELL_PARAMETERS alat
1.000000 0.000000 0.000000
-0.500000 0.866025 0.000000
0.000000 0.000000 5.945156
K_POINTS crystal
300
0.020833333 0.020833333 0.000000000 2.0

The input file for the WFNq is as

&control
calculation='bands'
prefix='mos2'
...

CELL_PARAMETERS alat
1.000000 0.000000 0.000000
-0.500000 0.866025 0.000000
0.000000 0.000000 5.945156
K_POINTS crystal
876
0.021833333 0.000000000 0.000000000 1.0

The input file for the WFNq for the kgrid.x is as

24 24 1
0.5 0.5 0.0
0.001 0.0 0.0

1.000000 0.000000 0.000000
-0.500000 0.866025 0.000000
0.000000 0.000000 5.945156
6
42 0.5000000 0.2886750 0.9921562
42 -0.0000000 0.5773500 3.0286738
16 -0.0000000 0.5773500 0.5591654
16 0.5000000 0.2886750 2.5956560
16 -0.0000000 0.5773500 1.4251688
16 0.5000000 0.2886750 3.4616633
72 72 432
.false.

The input file for the pp_in for pw2bgw.x after the WFNq calculation is as

&input_pw2bgw
prefix = 'mos2'
real_or_complex = 1
wfng_flag = .true.
wfng_file = 'wfnq.real'
wfng_kgrid = .true.
!wfng_occupation=.true.
wfng_nk1 = 24
wfng_nk2 = 24
wfng_nk3 = 1
wfng_dk1 = 0.524
wfng_dk2 = 0.5
wfng_dk3 = 0.0
/

After several tries, I still cannot figure out how to solve this problem. So any suggestions?

Best regards,

Amosyang

Submitted by babarker on Mon, 09/11/2017 - 19:01

Hello Amosyang,

My first guess would be pw2bgw.x crashing when reading the "!" in front of wfng_occupations. Depending on the version of Espresso you are running (or even all of them?), the input file reading routines do not handle comments in the input file.

Best,
Brad