ypp bandstructure error

[arlonne]

Dear all,

I have strange problem in processing bandstructure:
"
<---> [01] Y(ambo) P(ost)/(re) P(rocessor)
<---> [02] Core DB
<---> :: Electrons : 146.0000
<---> :: Temperature [ev]:0.2500E-3
<---> :: Lattice factors [a.u.]: 32.12534 32.12534 23.24249
<---> :: K points : 9
<---> :: Bands : 136
<---> :: Symmetries : 2
<---> :: RL vectors : 532517
<---> [03] K-point grid
<---> :: Q-points (IBZ): 9
<---> :: X K-points (IBZ): 9
<---> [04] CORE Variables Setup
<---> [04.01] Unit cells
<---> [04.02] Symmetries
<---> [04.03] RL shells
<---> [04.04] K-grid lattice
<---> [04.05] Energies [ev] & Occupations
<01s> [M 9.159 Gb] Alloc WF ( 9.151)
<13m-54s> [FFT-WF] Mesh size: 120 120 81
<40m-25s> [WF-WF loader] Wfs (re)loading |####################| [100%] 26m-31s(E) 26m-31s(X)s(X)
<40m-54s> Number of K-points in the circuit : 2
<40m-54s> [Interp] Number of shells for interpolation : 99
<40m-54s> [Interp] Max error = 0.00103128 average error = 0.00006086forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
"
I checked out the "ypp/electrons_bands.F", it should stop after line 132, therefore it seems that "headings" is out out of the length of character.but the default "100" should enough.
Any suggestions? Thank you.

P.S. ypp version is 3.3.0

[arlonne]

After carefully check the "ypp/electrons_bands.F"

I find that the fault is caused by "call msg('o '//bands_f_name(is),"#",headings,INDENT=0,USE_TABS=.true.)" and "call msg('o '//bands_f_name(is),"",values,INDENT=0,USE_TABS=.true.)"

So I command them and use "write" to output bandstructure, it works. But, I don't know why "msg" failed.

[Daniele Varsano]

Dear Longhua Li,
thank you very much for reporting the error. We will check carefully what is the source of the problem.
Best,
Daniele

[emerarud]

Dear all

I'm using QE ver 5.1 Yambo ver 4.01 rev.88

I succeeded in tracing HF_corrections of Si tutorials (results are attached).

However I had a problem in processing band structure:
(Of course, I removed time-reversal symmetry)

$ypp -N
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 8.000000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 5.091500 5.091500 5.091500
<---> :: K points : 3
<---> :: Bands : 50
<---> :: Symmetries : 24
<---> :: RL vectors : 2085
<---> [04] K-point grid
<01s> :: Q-points (IBZ): 3
<01s> :: X K-points (IBZ): 3
<01s> [05] CORE Variables Setup
<01s> [05.01] Unit cells
<01s> [05.02] Symmetries
<01s> [WARNING]Spatial Inversion not found among the given symmetry list
<01s> [05.03] RL shells
<01s> [05.04] K-grid lattice
<01s> [05.05] Energies [ev] & Occupations
<01s> [06] Interpolation tool
<01s> [WARNING]Bands range reduced
<01s> Number of K-points in the circuit : 4
<01s> [INTERPOLATION] Number of shells: 15
<01s> [INTERPOLATION] Errors: Max, Avg, Avg_rel = 2.42292959E-08 7.13153037E-10 5.00000007E-02forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
ypp 000000000071491D Unknown Unknown Unknown
ypp 0000000000713425 Unknown Unknown Unknown
ypp 00000000006CA140 Unknown Unknown Unknown
ypp 000000000068316F Unknown Unknown Unknown
ypp 00000000006829A2 Unknown Unknown Unknown
ypp 00000000006B412B Unknown Unknown Unknown
ypp 000000000053AC8B Unknown Unknown Unknown
ypp 000000000053D55B Unknown Unknown Unknown
ypp 0000000000463B3C Unknown Unknown Unknown
ypp 000000000044F99E Unknown Unknown Unknown
ypp 00000000004367A1 Unknown Unknown Unknown
ypp 00000000004342E7 Unknown Unknown Unknown
libc.so.6 000000351881D994 Unknown Unknown Unknown
ypp 0000000000433289 Unknown Unknown Unknown

Is the fault still caused by "call msg('o '//bands_f_name(is),"#",headings,INDENT=0,USE_TABS=.true.)" and "call msg('o '//bands_f_name(is),"",values,INDENT=0,USE_TABS=.true.)" ?

If so, how can I fix this error? How can I use "write" instead of subroutine "msg" ?

Best Regards

[Daniele Varsano]

Dear Emeraud,
thanks for reporting. Could you please add your ypp.in file in order to reproduce the error?
Moreover please include your affiliation in your signature. This is a rule of the forum. You can do once for all by editing the signature in your user profile.

Best,
Daniele

[emerarud]

Dear Dr. Daniele

Thank you for your prompt reply!!

> thanks for reporting. Could you please add your ypp.in file in order to reproduce the error?
Sure. I attached my ypp.in file at this post.

>Moreover please include your affiliation in your signature. This is a rule of the forum.
>You can do once for all by editing the signature in your user profile.
I'm sorry I forgot.

Best Regards
Emerarud (Nakano)

[ljzhou86]

I am using Version 3.4.2 Revision 93. When I was doing a band interpolation with spin-orbital coupling (SOC) for a 2D system, I still got the similar error as follows. If my calculation did not include the SOC, it works without problem. How do fix this problem to get a band with SOC? Thanks.

error information:
" <---> [01] Y(ambo) P(ost)/(re) P(rocessor)
<---> [02] Core DB
<---> :: Electrons : 36.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 7.61012 7.61012 47.24317
<---> :: K points : 55
<---> :: Bands : 220
<---> :: Symmetries : 16
<---> :: RL vectors : 93563
<---> [03] K-point grid
<---> :: Q-points (IBZ): 55
<---> :: X K-points (IBZ): 55
<---> [04] CORE Variables Setup
<---> [04.01] Unit cells
<---> [04.02] Symmetries
<---> [04.03] RL shells
<---> [04.04] K-grid lattice
<---> [04.05] Energies [ev] & Occupations
<---> [M 12.626 Gb] Alloc WF (12.618)
<06s> [FFT-WF] Mesh size: 18 18 108
<47s> [WF-WF loader] Wfs (re)loading |####################| [100%] 41s(E) 41s(X)
<48s> [Interp] Number of shells for interpolation : 585
<48s> [Interp] Max error = 0.00000000 average error = 0.00000000
<48s> Number of K-points in the circuit : 5forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
ypp 00000000006E704B Unknown Unknown Unknown
ypp 00000000005323B8 Unknown Unknown Unknown
ypp 00000000005351CF Unknown Unknown Unknown
ypp 000000000042FE81 Unknown Unknown Unknown"


ypp.in
#
bnds # [R] Bands
electrons # [R] Electrons (and holes)
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
% BKpts
0.00 | 0.50 | 0.00 | # Bands circuit
0.00 | 0.00 | 0.00 | # Bands circuit
0.50 | 0.00 | 0.00 | # Bands circuit
0.50 | 0.50 | 0.00 | # Bands circuit
0.00 | 0.00 | 0.00 | # Bands circuit
%
BANDS_steps=20 # Number of divisions
% BANDS_range
1 | 220 | # Bands Range
%
% INTERPGrid
-1 |-1 |-1 | # Interpolation Grid

[Daniele Varsano]

Dear Dr. Zhou Liu-Jiang,
this is an output problem that raise as you are asking for 220. Such a big number of bands does not fit in the output format.
Are you sure you are interested in so many bands? Usually one it is interested in few bands across your Fermi energy. If this also the case for you
you can reduce the number of bands to be interpolated, otherwise it is needed to change the output format.

Best,
Daniele