Splitting a GW run then merge the database

Flex · Post by **Flex** » Sun Jul 23, 2017 12:24 pm

I would like to split a big GW run into several ones by calculating only part of the q points (or bands, I don't know which would be better).

Like so
%QPkrange
1| 30| 25|28|

then

%QPkrange
31| 60| 25|28|

etc.

Do I have to do these in different SAVE directories in order to not overwrite the databases ? Can you tell the code to use a different SAVE directory with a command line ?

I know that in the end you can merge the database parts with ypp, but I didn't see any example how. Do you have to write some input file ?

And finally, is this merged database usable for a BSE calculation on top of the GW corrections ? I would guess so, but I want to be sure.

That would be really useful, because that would allow me to do much bigger calculations in parts, and to be able to add bands without having to re-do everything.

Thanks in advance.

Post by **Daniele Varsano** » Sun Jul 23, 2017 12:53 pm

Dear Thierry,
yes it is possible. But this fetaure has been changing in the last period so I'm not sure if what it is implemented in the GPL version is working and if the procedure here below is still correct.

In order to do what you plan:
1) Split the calculation using same k points and a different number of bands:

Code: Select all

%QPkrange
1| 60| 1|10|
then
%QPkrange
1| 60| 11|20|
etc..

Save the datababses in different directories or just rename that with different names ndb.QP_1, ndb.QP_2 etc...
2)generate a void database having the right header with all the QP corretions usin an ypp.in input like (ypp -q g):

Code: Select all

QPDBs                        # [R] Quasi-particle databases
QPDB_edit                    # [R] Generation/editing
%QPkrange            # [QPDB] QP correctionQPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Re[Z] |)
 1| 60| 1| 20| 0.0| 0.0| 0.0| 
%

> run ypp
This will generate an ndb.QP file which is emtpy.

3) Run ypp using a ypp.in (ypp -q m)database as:

Code: Select all

QPDBs                        # [R] Quasi-particle databases
QPDB_merge                   # [R] Mergering
%Actions_and_names           # [QPDB] QP databases and Actions (format is "what"|"DB"|)
 "E" | "./dir1/ndb.QP" |
 "E" | "./dir1/ndb.QP_1" |
 "E" | "./dir1/ndb.QP_2" |
 ...
%

The first path is the voi database, the others are the on with partial number of corrections.
Run ypp,
and in dir1/ndb.QP you will have a database contaning all the corrections.

Other option is to generate a database from scratch considering an input file where you insert all the corrections by hand (ypp -q g) and following the syntax of the first line:

Code: Select all

%QPkrange            # [QPDB] QP correctionQPDB energy correction( kp1| kp2| bnd1| bnd2| E-Eo[eV]| Img(E)[eV]| Re[Z] |)
 1| 1| 1| 1| correction1| 0.0| 0.0|
 1| 1| 2| 2| correction2| 0.0| 0.0|
....
 2| 2| 1| 1| correctionn| 0.0| 0.0|
....

%
. You can do this if they are not too many. If the input files contains too many lines yambo complains.

As stated at the beginning I do not know if all I wrote it is still correct and in the actual release this is working.
May someone more updated on this feature can tell you more.

Best,

Daniele

Flex · Post by **Flex** » Fri Aug 04, 2017 12:56 pm

I tried to do something similar, but by separating Q points into four parts : 1-30, 31-68, 69-106 and 107-136 across bands 25 to 28.
I created the empty database, then tried to merge with this script :

Code: Select all

QPDBs                        # [R] Quasi-particle databases
QPDB_merge                   # [R] Mergering
%Actions_and_names           # [QPDB] QP databases and Actions (format is "what"|"DB"|)
 "E" | "./SAVE/ndb.QP" |
 "E" | "./SAVE/ndb_1.QP" |
 "E" | "./SAVE/ndb_2.QP" |
 "E" | "./SAVE/ndb_3.QP" |
 "E" | "./SAVE/ndb_4.QP" |
%

And I got this output :

Code: Select all

____    ____    ___      .___  ___.  .______     ______
\   \  /   /   /   \     |   \/   |  |   _  \   /  __  \
 \   \/   /   /  ^  \    |  \  /  |  |  |_)  | |  |  |  |
  \_    _/   /  /_\  \   |  |\/|  |  |   _  <  |  |  |  |
    |  |    /  _____  \  |  |  |  |  |  |_)  | |  `--"  |
    |__|   /__/     \__\ |__|  |__|  |______/   \______/



 <---> [01] CPU structure, Files & I/O Directories
 <---> [02] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [03] Core DB
 <---> :: Electrons             : 26.00000
 <---> :: Temperature       [ev]:0.9500E-3
 <---> :: Lattice factors [a.u.]:  6.02032   5.21375  49.99995
 <---> :: K points              : 136
 <---> :: Bands                 : 200
 <---> :: Symmetries            : 12
 <---> :: RL vectors            :  599227
 <---> [04] K-point grid
 <---> :: Q-points   (IBZ): 136
 <---> :: X K-points (IBZ): 136
 <---> [05] CORE Variables Setup
 <---> [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> [05.06] QP databases mergering
 <01s> Files & Actions ...
 <01s> --------------------------
 <01s> [DB #1]E < ./SAVE/ndb.QP
 <01s> --------------------------
 <01s> ----------------------------
 <01s> [DB #2]E < ./SAVE/ndb_1.QP
 <01s> ----------------------------
 <01s> [DB #2] GW solver              : Newton
 <01s> [DB #2] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #2] RIM G`s                : 101
 <01s> [DB #2] RIM random pts         : 1000000
 <01s> [DB #2] GW SC iterations       :0
 <01s> [DB #2] dS/dw steps            : 2
 <01s> [DB #2] dS/dw step         [ev]:  0.10000
 <01s> [DB #2] X G`s            [used]: 1707
 <01s> [DB #2] X G`s            [disk]: 1707
 <01s> [DB #2] X bands                :   1  200
 <01s> [DB #2] X poles           [o/o]: 100.0000
 <01s> [DB #2] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #2] X xc-Kernel            : none
 <01s> [DB #2] X BZ energy Double Grid: no
 <01s> [DB #2] X BZ Double Grid points:0
 <01s> [DB #2] Sc/G bands             :   1  200
 <01s> [DB #2] Sc/G damping       [ev]:  0.10000
 <01s> [DB #2] Sc bands terminator    : yes
 <01s> [DB #2] Sc terminator kind     : BG
 <01s> [DB #2] Sc Terminator pole     : 40.81708
 <01s> [DB #2] Sx RL components       : 17689
 <01s> [DB #2] QP @ K 001 - 030 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #3]E < ./SAVE/ndb_2.QP
 <01s> ----------------------------
 <01s> [DB #3] GW solver              : Newton
 <01s> [DB #3] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #3] RIM G`s                : 101
 <01s> [DB #3] RIM random pts         : 1000000
 <01s> [DB #3] GW SC iterations       :0
 <01s> [DB #3] dS/dw steps            : 2
 <01s> [DB #3] dS/dw step         [ev]:  0.10000
 <01s> [DB #3] X G`s            [used]: 1707
 <01s> [DB #3] X G`s            [disk]: 1707
 <01s> [DB #3] X bands                :   1  200
 <01s> [DB #3] X poles           [o/o]: 100.0000
 <01s> [DB #3] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #3] X xc-Kernel            : none
 <01s> [DB #3] X BZ energy Double Grid: no
 <01s> [DB #3] X BZ Double Grid points:0
 <01s> [DB #3] Sc/G bands             :   1  200
 <01s> [DB #3] Sc/G damping       [ev]:  0.10000
 <01s> [DB #3] Sc bands terminator    : yes
 <01s> [DB #3] Sc terminator kind     : BG
 <01s> [DB #3] Sc Terminator pole     : 40.81708
 <01s> [DB #3] Sx RL components       : 17689
 <01s> [DB #3] QP @ K 031 - 068 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #4]E < ./SAVE/ndb_3.QP
 <01s> ----------------------------
 <01s> [DB #4] GW solver              : Newton
 <01s> [DB #4] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #4] RIM G`s                : 101
 <01s> [DB #4] RIM random pts         : 1000000
 <01s> [DB #4] GW SC iterations       :0
 <01s> [DB #4] dS/dw steps            : 2
 <01s> [DB #4] dS/dw step         [ev]:  0.10000
 <01s> [DB #4] X G`s            [used]: 1707
 <01s> [DB #4] X G`s            [disk]: 1707
 <01s> [DB #4] X bands                :   1  200
 <01s> [DB #4] X poles           [o/o]: 100.0000
 <01s> [DB #4] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #4] X xc-Kernel            : none
 <01s> [DB #4] X BZ energy Double Grid: no
 <01s> [DB #4] X BZ Double Grid points:0
 <01s> [DB #4] Sc/G bands             :   1  200
 <01s> [DB #4] Sc/G damping       [ev]:  0.10000
 <01s> [DB #4] Sc bands terminator    : yes
 <01s> [DB #4] Sc terminator kind     : BG
 <01s> [DB #4] Sc Terminator pole     : 40.81708
 <01s> [DB #4] Sx RL components       : 17689
 <01s> [DB #4] QP @ K 069 - 106 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #5]E < ./SAVE/ndb_4.QP
 <01s> ----------------------------
 <01s> [DB #5] GW solver              : Newton
 <01s> [DB #5] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #5] RIM G`s                : 101
 <01s> [DB #5] RIM random pts         : 1000000
 <01s> [DB #5] GW SC iterations       :0
 <01s> [DB #5] dS/dw steps            : 2
 <01s> [DB #5] dS/dw step         [ev]:  0.10000
 <01s> [DB #5] X G`s            [used]: 1707
 <01s> [DB #5] X G`s            [disk]: 1707
 <01s> [DB #5] X bands                :   1  200
 <01s> [DB #5] X poles           [o/o]: 100.0000
 <01s> [DB #5] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #5] X xc-Kernel            : none
 <01s> [DB #5] X BZ energy Double Grid: no
 <01s> [DB #5] X BZ Double Grid points:0
 <01s> [DB #5] Sc/G bands             :   1  200
 <01s> [DB #5] Sc/G damping       [ev]:  0.10000
 <01s> [DB #5] Sc bands terminator    : yes
 <01s> [DB #5] Sc terminator kind     : BG
 <01s> [DB #5] Sc Terminator pole     : 40.81708
 <01s> [DB #5] Sx RL components       : 17689
 <01s> [DB #5] QP @ K 107 - 136 : b 025 - 028
 <01s> ----------------------------
 <01s> Reference Database is: ./SAVE/ndb_4.QP
 <01s> Bands mergered       :  28
 <01s> Building up new QP properties...done
 <01s> Building up new descriptions...done
 <01s> I/O...Segmentation fault
[thclette@frontal3 MoS2.save]$

It seems it detects well the parts of my calculation but then crashes. I also notice ¨Reference Database is: ./SAVE/ndb_4.QP¨. Isn´t the first empty database (ndb.QP) supposed to be the reference one ?

Do I have to do it by separating bands instead ? For example one band at a time to have four parts that I could run.

Thanks in advance

Flex · Post by **Flex** » Wed Aug 09, 2017 2:34 pm

As it didn´t work by splitting the Q points, I tried by splitting the bands instead. I tried to merge the same way, and got the same error...

Code: Select all

\   \  /   /   /   \     |   \/   |  |   _  \   /  __  \
 \   \/   /   /  ^  \    |  \  /  |  |  |_)  | |  |  |  |
  \_    _/   /  /_\  \   |  |\/|  |  |   _  <  |  |  |  |
    |  |    /  _____  \  |  |  |  |  |  |_)  | |  `--"  |
    |__|   /__/     \__\ |__|  |__|  |______/   \______/



 <---> [01] CPU structure, Files & I/O Directories
 <---> [02] Y(ambo) P(ost)/(re) P(rocessor)
 <---> [03] Core DB
 <---> :: Electrons             : 26.00000
 <---> :: Temperature       [ev]:0.9500E-3
 <---> :: Lattice factors [a.u.]:  6.02032   5.21375  49.99995
 <---> :: K points              : 136
 <---> :: Bands                 : 200
 <---> :: Symmetries            : 12
 <---> :: RL vectors            :  599227
 <---> [04] K-point grid
 <---> :: Q-points   (IBZ): 136
 <---> :: X K-points (IBZ): 136
 <---> [05] CORE Variables Setup
 <---> [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> [05.06] QP databases mergering
 <01s> Files & Actions ...
 <01s> --------------------------
 <01s> [DB #1]E < ./SAVE/ndb.QP
 <01s> --------------------------
 <01s> ----------------------------
 <01s> [DB #2]E < ./SAVE/ndb_1.QP
 <01s> ----------------------------
 <01s> [DB #2] GW solver              : Newton
 <01s> [DB #2] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #2] RIM G`s                : 101
 <01s> [DB #2] RIM random pts         : 1000000
 <01s> [DB #2] GW SC iterations       :0
 <01s> [DB #2] dS/dw steps            : 2
 <01s> [DB #2] dS/dw step         [ev]:  0.10000
 <01s> [DB #2] X G`s            [used]: 1707
 <01s> [DB #2] X G`s            [disk]: 1707
 <01s> [DB #2] X bands                :   1  200
 <01s> [DB #2] X poles           [o/o]: 100.0000
 <01s> [DB #2] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #2] X xc-Kernel            : none
 <01s> [DB #2] X BZ energy Double Grid: no
 <01s> [DB #2] X BZ Double Grid points:0
 <01s> [DB #2] Sc/G bands             :   1  200
 <01s> [DB #2] Sc/G damping       [ev]:  0.10000
 <01s> [DB #2] Sc bands terminator    : yes
 <01s> [DB #2] Sc terminator kind     : BG
 <01s> [DB #2] Sc Terminator pole     : 40.81708
 <01s> [DB #2] Sx RL components       : 17689
 <01s> [DB #2] QP @ K 001 - 030 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #3]E < ./SAVE/ndb_2.QP
 <01s> ----------------------------
 <01s> [DB #3] GW solver              : Newton
 <01s> [DB #3] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #3] RIM G`s                : 101
 <01s> [DB #3] RIM random pts         : 1000000
 <01s> [DB #3] GW SC iterations       :0
 <01s> [DB #3] dS/dw steps            : 2
 <01s> [DB #3] dS/dw step         [ev]:  0.10000
 <01s> [DB #3] X G`s            [used]: 1707
 <01s> [DB #3] X G`s            [disk]: 1707
 <01s> [DB #3] X bands                :   1  200
 <01s> [DB #3] X poles           [o/o]: 100.0000
 <01s> [DB #3] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #3] X xc-Kernel            : none
 <01s> [DB #3] X BZ energy Double Grid: no
 <01s> [DB #3] X BZ Double Grid points:0
 <01s> [DB #3] Sc/G bands             :   1  200
 <01s> [DB #3] Sc/G damping       [ev]:  0.10000
 <01s> [DB #3] Sc bands terminator    : yes
 <01s> [DB #3] Sc terminator kind     : BG
 <01s> [DB #3] Sc Terminator pole     : 40.81708
 <01s> [DB #3] Sx RL components       : 17689
 <01s> [DB #3] QP @ K 031 - 068 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #4]E < ./SAVE/ndb_3.QP
 <01s> ----------------------------
 <01s> [DB #4] GW solver              : Newton
 <01s> [DB #4] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #4] RIM G`s                : 101
 <01s> [DB #4] RIM random pts         : 1000000
 <01s> [DB #4] GW SC iterations       :0
 <01s> [DB #4] dS/dw steps            : 2
 <01s> [DB #4] dS/dw step         [ev]:  0.10000
 <01s> [DB #4] X G`s            [used]: 1707
 <01s> [DB #4] X G`s            [disk]: 1707
 <01s> [DB #4] X bands                :   1  200
 <01s> [DB #4] X poles           [o/o]: 100.0000
 <01s> [DB #4] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #4] X xc-Kernel            : none
 <01s> [DB #4] X BZ energy Double Grid: no
 <01s> [DB #4] X BZ Double Grid points:0
 <01s> [DB #4] Sc/G bands             :   1  200
 <01s> [DB #4] Sc/G damping       [ev]:  0.10000
 <01s> [DB #4] Sc bands terminator    : yes
 <01s> [DB #4] Sc terminator kind     : BG
 <01s> [DB #4] Sc Terminator pole     : 40.81708
 <01s> [DB #4] Sx RL components       : 17689
 <01s> [DB #4] QP @ K 069 - 106 : b 025 - 028
 <01s> ----------------------------
 <01s> [DB #5]E < ./SAVE/ndb_4.QP
 <01s> ----------------------------
 <01s> [DB #5] GW solver              : Newton
 <01s> [DB #5] PPA imaginary pt   [ev]: 27.21138
 <01s> [DB #5] RIM G`s                : 101
 <01s> [DB #5] RIM random pts         : 1000000
 <01s> [DB #5] GW SC iterations       :0
 <01s> [DB #5] dS/dw steps            : 2
 <01s> [DB #5] dS/dw step         [ev]:  0.10000
 <01s> [DB #5] X G`s            [used]: 1707
 <01s> [DB #5] X G`s            [disk]: 1707
 <01s> [DB #5] X bands                :   1  200
 <01s> [DB #5] X poles           [o/o]: 100.0000
 <01s> [DB #5] X e/h E range      [ev]:-1.000000 -1.000000
 <01s> [DB #5] X xc-Kernel            : none
 <01s> [DB #5] X BZ energy Double Grid: no
 <01s> [DB #5] X BZ Double Grid points:0
 <01s> [DB #5] Sc/G bands             :   1  200
 <01s> [DB #5] Sc/G damping       [ev]:  0.10000
 <01s> [DB #5] Sc bands terminator    : yes
 <01s> [DB #5] Sc terminator kind     : BG
 <01s> [DB #5] Sc Terminator pole     : 40.81708
 <01s> [DB #5] Sx RL components       : 17689
 <01s> [DB #5] QP @ K 107 - 136 : b 025 - 028
 <01s> ----------------------------
 <01s> Reference Database is: ./SAVE/ndb_4.QP
 <01s> Bands mergered       :  28
 <01s> Building up new QP properties...done
 <01s> Building up new descriptions...done
 <01s> I/O...Segmentation fault
[thclette@frontal3 MoS2.save]$

Furthermore, I tried to check the state of the database after that (yambo -D) and it seems it is corrupted ?

Code: Select all

[thclette@frontal3 MoS2.save]$ yambo -D

[RD./SAVE//ns.db1]------------------------------------------
 Bands                           : 200
 K-points                        : 136
 G-vectors             [RL space]:  599227
 Components       [wavefunctions]:  75143
 Symmetries       [spatial+T-rev]: 12
 Spinor components               : 2
 Spin polarizations              : 1
 Temperature                 [ev]:  0.02585
 Electrons                       : 26.00000
 WF G-vectors                    :  86485
 Max atoms/species               : 2
 No. of atom species             : 2
 Magnetic symmetries             : yes
- S/N 006492 -------------------------- v.04.01.02 r.00120 -
[RD./SAVE//ns.wf]-------------------------------------------
 Fragmentation                    :yes
 Bands in each block             :  50
 Blocks                          :  4
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[RD./SAVE//ndb.kindx]---------------------------------------
 Fragmentation                    :no
 Polarization last K   : 136
 QP states             :   1  136
 X grid is uniform     :yes
 BS scattering         :no
 COLL scattering       :no
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[RD./SAVE//ndb.RIM]-----------------------------------------
 Brillouin Zone Q/K grids (IBZ/BZ):  136   729   136   729
 Coulombian RL components        : 101
 Coulombian diagonal components  :yes
 RIM random points               : 1000000
 RIM  RL volume             [a.u.]: 0.157987
 Real RL volume             [a.u.]: 0.158052
 Eps^-1 reference component       :0
 Eps^-1 components                : 0.00      0.00      0.00
 RIM anysotropy factor            : 0.000000
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[RD./SAVE//ndb.cutoff]--------------------------------------
 Brillouin Zone Q/K grids (IBZ/BZ):  136   729   136   729
 CutOff Geometry                 :box z
 Coulomb cutoff potential        :box z 25.000
 Box sides length            [au]:  0.00000   0.00000  25.00000
 Sphere/Cylinder radius      [au]: 0.000000
 Cylinder length             [au]: 0.000000
 RL components                   : 17965
 RL components used in the sum   : 17965
 RIM corrections included        :yes
 RIM RL components               : 101
 RIM random points               : 1000000
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[RD./SAVE//ndb.HF_and_locXC]--------------------------------
 Brillouin Zone Q/K grids (IBZ/BZ):  136   729   136   729
 RL vectors                   (WF): 17965
 Coulomb cutoff potential         :box z 25.000
 Fragmentation                    :no
 Electronic Temperature        [K]: 300.0000
 Bosonic    Temperature        [K]: 300.0000
 Green`s function   wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 Total number of QP states       :  544
 Exchange RL vectors             : 17689
 Exchange summation bands        : 26
 RIM RL components               : 101
 RIM random points               : 1000000
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[RD./SAVE//ndb.QP]------------------------------------------
 Lattice constants                :  6.02032   5.21375  49.99995
 Coulomb cutoff potential         :none
 Electronic Temperature        [K]: 300.0000
 Bosonic    Temperature        [K]: 300.0000
 Green`s function   energies      :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
                    wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 PPA    diel. fun.  energies      :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
                    wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
 QP tot states          : 136
 GW SC iterations       :0
--------------------------
[DB #1]E<./SAVE/ndb.QP
--------------------------
----------------------------
[DB #2]E<./SAVE/ndb_1.QP
----------------------------
[DB #2] GW solver              : Newton
[DB #2] PPA imaginary pt   [ev]: 27.21138
[DB #2] RIM G`s                : 101
[DB #2] RIM random pts         : 1000000
[DB #2] GW SC iterations       :0
[DB #2] dS/dw steps            : 2
[DB #2] dS/dw step         [ev]:  0.10000
[DB #2] X G`s            [used]: 1707
[DB #2] X G`s            [disk]: 1707
[DB #2] X bands                :   1  200
[DB #2] X poles           [o/o]: 100.0000
[DB #2] X e/h E range      [ev]:-1.000000 -1.000000
[DB #2] X xc-Kernel            : none
[DB #2] X BZ energy Double Grid: no
[DB #2] X BZ Double Grid points:0
[DB #2] Sc/G bands             :   1  200
[DB #2] Sc/G damping       [ev]:  0.10000
[DB #2] Sc bands terminator    : yes
[DB #2] Sc terminator kind     : BG
[DB #2] Sc Terminator pole     : 40.81708
[DB #2] Sx RL components       : 17689
[DB #2] QP @ K 001 - 136 : b 025 - 025
----------------------------
[DB #3]E<./SAVE/ndb_2.QP
----------------------------
[DB #3] GW solver              : Newton
[DB #3] PPA imaginary pt   [ev]: 27.21138
[DB #3] RIM G`s                : 101
[DB #3] RIM random pts         : 1000000
[DB #3] GW SC iterations       :0
[DB #3] dS/dw steps            : 2
[DB #3] dS/dw step         [ev]:  0.10000
[DB #3] X G`s            [used]: 1707
[DB #3] X G`s            [disk]: 1707
[DB #3] X bands                :   1  200
[DB #3] X poles           [o/o]: 100.0000
[DB #3] X e/h E range      [ev]:-1.000000 -1.000000
[DB #3] X xc-Kernel            : none
[DB #3] X BZ energy Double Grid: no
[DB #3] X BZ Double Grid points:0
[DB #3] Sc/G bands             :   1  200
[DB #3] Sc/G damping       [ev]:  0.10000
[DB #3] Sc bands terminator    : yes
[DB #3] Sc terminator kind     : BG
[DB #3] Sc Terminator pole     : 40.81708
[DB #3] Sx RL components       : 17689
[DB #3] QP @ K 001 - 136 : b 026 - 026
----------------------------
[DB #4]E<./SAVE/ndb_3.QP
----------------------------
[DB #4] GW solver              : Newton
[DB #4] PPA imaginary pt   [ev]: 27.21138
[DB #4] RIM G`s                : 101
[DB #4] RIM random pts         : 1000000
[DB #4] GW SC iterations       :0
[DB #4] dS/dw steps            : 2
[DB #4] dS/dw step         [ev]:  0.10000
[DB #4] X G`s            [used]: 1707
[DB #4] X G`s            [disk]: 1707
[DB #4] X bands                :   1  200
[DB #4] X poles           [o/o]: 100.0000
[DB #4] X e/h E range      [ev]:-1.000000 -1.000000
[DB #4] X xc-Kernel            : none
[DB #4] X BZ energy Double Grid: no
[DB #4] X BZ Double Grid points:0
[DB #4] Sc/G bands             :   1  200
[DB #4] Sc/G damping       [ev]:  0.10000
[DB #4] Sc bands terminator    : yes
[DB #4] Sc terminator kind     : BG
[DB #4] Sc Terminator pole     : 40.81708
[DB #4] Sx RL components       : 17689
[DB #4] QP @ K 001 - 136 : b 027 - 027
----------------------------
[DB #5]E<./SAVE/ndb_4.QP
----------------------------
[DB #5] GW solver              : Newton
[DB #5] PPA imaginary pt   [ev]: 27.21138
[DB #5] RIM G`s                : 101
[DB #5] RIM random pts         : 1000000
[DB #5] GW SC iterations       :0
[DB #5] dS/dw steps            : 2
[DB #5] dS/dw step         [ev]:  0.10000
[DB #5] X G`s            [used]: 1707
[DB #5] X G`s            [disk]: 1707
[DB #5] X bands                :   1  200
[DB #5] X poles           [o/o]: 100.0000
[DB #5] X e/h E range      [ev]:-1.000000 -1.000000
[DB #5] X xc-Kernel            : none
[DB #5] X BZ energy Double Grid: no
[DB #5] X BZ Double Grid points:0
[DB #5] Sc/G bands             :   1  200
[DB #5] Sc/G damping       [ev]:  0.10000
[DB #5] Sc bands terminator    : yes
[DB #5] Sc terminator kind     : BG
[DB #5] Sc Terminator pole     : 40.81708
[DB #5] Sx RL components       : 17689
[DB #5] QP @ K 001 - 136 : b 028 - 028
- S/N 006492 -------------------------- v.04.01.02 r.00000 -
[ERROR][NetCDF] NetCDF: Variable not found

So, the empty database is still empty and the 4th one is corrupted. What did I do wrong ?

Post by **Daniele Varsano** » Fri Aug 11, 2017 8:47 am

Dear Thierry,

I'm sorry but I realized that my suggestions were related toa temporary devel version of ypp and not to the GPL one.
People has been working on merging databases machinery in this period, and a working piece of the code will be added in the next release (beginnning of september).
At the moment I fear that this feature is not working in the present release of the code.

Best,

Daniele

Yambo Community Forum

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