Dear Developer,

I have recently installed yambo (with interfaces, p2y) in IBM pw5 with AIX. It works fine for diamond Si. I have gone through the test [Fig.8 in Comp. Phys. Comm. (2009)] and also a calculation based on Quantum espresso v.3.2.3. The spectra are all OK.

Now I have extended my interests to look at another Si phase(Si V----a metal phase). I have done many tests, however, none of them is succeeded. See below, for an example of the input of SCF, BAND and Yambo calculations. NB: I also list the problems after the input files.

si.scf.in

&control

calculation = 'scf' ,

restart_mode='from_scratch' ,

prefix='silicon' ,

tstress = .true. ,

tprnfor = .true. ,

wf_collect = .true. ,

pseudo_dir = '/scratch_ibm/yfliang/PP/' ,

outdir = '/scratch_ibm/yfliang/yambo/tmp/Si/'

/

&system

ibrav= 4, celldm(1) =4.817,

celldm(3)=0.942, nat= 1, ntyp= 1,

ecutwfc =30.0,nbnd = 60,

occupations='tetrahedra'

/

&electrons

diagonalization='david'

mixing_mode = 'plain'

mixing_beta = 0.7

conv_thr = 1.0d-8

diago_full_acc = .true.

/

ATOMIC_SPECIES

Si 28.086 Si.pbe-rrkj.UPF

ATOMIC_POSITIONS

Si 0.00 0.00 0.00

K_POINTS { automatic }

18 18 18 1 1 1

si.band.in

&control

calculation='bands' ,

wf_collect = .true. ,

restart_mode = 'restart' ,

prefix='silicon' ,

pseudo_dir = '/scratch_ibm/yfliang/PP/',

outdir = '/scratch_ibm/yfliang/yambo/tmp/Si/'

/

&system

ibrav= 4, celldm(1) =4.817,

celldm(3)=0.942, nat= 1, ntyp= 1,

ecutwfc =30.0, nbnd = 60,

nosym = .false.

occupations='tetrahedra'

/

&electrons

diagonalization='david' ,

diago_thr_init = 1.e-6 ,

diago_full_acc = .true. ,

startingpot = 'file' ,

startingwfc = 'file' ,

/

ATOMIC_SPECIES

Si 28.086 Si.pbe-rrkj.UPF

ATOMIC_POSITIONS

Si 0.00 0.00 0.00

K_POINTS { automatic }

18 18 18 1 1 1

yambo.in

optics

bse

bss

em1s

% KfnQP_E

0.750000 | 1.030000 | 1.027000 |

%

% BSEBands

3 | 7 |

%

% BSEEhEny

3.000000 |8.000000 | eV

%

BSENGBlk= 51 RL

BSENGexx= 51 RL

% BndsRnXs

1 | 50 |

%

NGsBlkXs=51 RL

BSSmod= "h"

% BEnRange

2.50000 | 6.00000 | eV

%

BEnSteps= 500

% BDmRange

0.050 | 0.1 | eV

I summarized the problems below:

1) With this input, I have met in the calculation of yambo

"<13s> [RL indx] X grid is not uniform. Gamma point only.

[ERROR] STOP signal received while in :[03] Transferred momenta grid

[ERROR][NetCDF] NC_UNLIMITED in the wrong index"

2) I have changed the OCCUPATIONS='tetrahedra' to OCCUPATIONS='smearing' with different degauss value. In case of degauss =0.02, I met in the calculation of yambo,

<---> [02.03] Input (E)nergies[ev] & Occupations

[ERROR] STOP signal received while in :[02.03] Input (E)nergies[ev] & Occupations

[ERROR]Impossible to converge the Fermi Level

3) I have played the Pwscf, for scf calculation, I used nbnd=150, however pwscf doesn't work, with the error:

" from cdiaghg : error # 550

info =/= 0"

4) I have played the Pwscf, for scf calculation, I used nbnd=60, and then for band calculation, I used nbnd=150. In this case, Pwscf perform well. However, p2y ended with error:

"Error in qexml-read-bands IOTK err, ierr:1"

5) some other tests, even I can't remember...

I'm looking forward to your reply. Thank you in advance.

Sincerely, Yunfeng