Impossible to verify the K-grid dimension

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Moderator: Daniele Varsano

Impossible to verify the K-grid dimension

Postby hxiang » Mon Mar 30, 2009 8:21 pm

Dear all,
I encountered an error in the initialization step:
<---> [01] Job Setup
<---> [02] Input variables setup
<---> [02.01] K-grid lattice

[ERROR] STOP signal received while in :[02.01] K-grid lattice
[ERROR]Impossible to verify the K-grid dimension
FORTRAN STOP

I used a 1*2*4 k-mesh in the abinit calculation.

However, there is no initialization error when I used a 1*1*4 k-mesh.

Could someone please tell me how to solve this problem?

Thank you very much.

Best regards,
Hongjun Xiang

Postdoctoral Researcher
National Renewable Energy Laboratory
http://www4.ncsu.edu/~hxiang/
http://www.nrel.gov/cms/hongjun.html
hxiang
 
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Re: Impossible to verify the K-grid dimension

Postby Daniele Varsano » Mon Mar 30, 2009 8:26 pm

Dear Hongjun,

could you please post the entire abinit input file you used for
your calculations. In this way, we can reproduce the error you
encountered and try to solve it.

Many thanks,

Best regards,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Impossible to verify the K-grid dimension

Postby hxiang » Mon Mar 30, 2009 8:36 pm

Daniele Varsano wrote:Dear Hongjun,

could you please post the entire abinit input file you used for
your calculations. In this way, we can reproduce the error you
encountered and try to solve it.

Many thanks,

Best regards,

Daniele


Dear Daniele,

Here is my abinit input file:
# Step 1: determine the ground state
iscf1 3 # Algorithm: Anderson mixing of the potential
nband1 70 # Number of bands
tolwfr1 1.0d-13 # Tolerance on wavefunctions to stop SCF cycles
kptopt1 1 # Automatic generation of k-points
ngkpt1 1 2 4 # Number of grid points for k-point generation
prtden1 1 # Store electronic density in a file
nshiftk1 1
shiftk1 0.0 0.0 0.0

# Step 2: obtain the Kohn-Sham band structure
getden2 1 # Read electronic density from step 1
iscf2 -2 # Non self-consistent calculation
tolwfr2 1.0d-13 # Tolerance on wavefunctions
nband2 200 # Number of bands for the system
nbandkss2 400 # Number of bands to output to the KSS file
kssform2 3 # Format of the KSS file
kptopt2 1 # Automatic generation of k-points
ngkpt2 1 2 4 # Number of grid points for k-point generation
symmorphi2 0 # Disallow non-symmorphic operations (required)
istwfk2 6*1 # Wavefunction storage mode for each k-point
nshiftk2 1
shiftk2 0 0 0

ndtset 2


#comon input data

acell 1 1 1 angstrom

diemac 10.0
ecut 30.0 Ha
iscf 5
natom 50
# nloalg 4
nstep 1000
ntypat 3
prtvol 10
rprim
15.385385 0.000000 0.000000
1.236470 3.670226 0.000000
0.00 0.0 7.729682


typat 2*1 20*2 28*3
#coordinates were optimized
xred
0.5884922843227969 0.5522474973393514 0.1448297646076639
0.7052551818074448 0.6667528862596157 0.6449248689531970
0.6605160020037744 0.6258263545953255 0.3002159477876418
0.7339599768539244 0.7050528690230919 0.2246628906821044
0.7290927719430869 0.7067275251850660 0.0435612833992849
0.6544873845150860 0.6248125658848309 0.9775919689083636
0.8104560202770230 0.7577754066861360 0.3264880572299802
0.8869606070514777 0.8281586513257295 0.2255673717539111
0.9684938416157820 0.7982980018301404 0.3401301191699631
0.0486516439955977 0.8640035026455166 0.2507954135647950
0.1307501958109398 0.7864485087778021 0.3690353709284580
0.2150590715007183 0.8369718921160256 0.2896297062789515
0.6393400440899200 0.5934975747482270 0.4775552934407017
0.5647884901452684 0.5112644539791020 0.5433501309240114
0.5599401776682384 0.5130799795170446 0.7244974084037850
0.6333124768268448 0.5927796982493874 0.8001616221642536
0.4834829461017662 0.4602093911025165 0.8262495570256192
0.4070460280666808 0.3890664434430420 0.7252733689724025
0.3255035915441411 0.4190263251028128 0.8397799016295551
0.2453988958979991 0.3528608271163662 0.7502774114355617
0.1631568789830666 0.4325488705122780 0.8683637026704147
0.0787601109299061 0.3821423316206989 0.7892007669105183
0.0213170769352828 0.4440647558080499 0.8824681032964037
0.0550583737056343 0.5604256946753452 0.6755556614624965
0.0919572203503662 0.0975747765535431 0.7456822052929866
0.1830538140142579 0.2602857027918830 0.9856718370210871
0.1469587181532077 0.7170590720787189 0.9154701207300491
0.2275111640747909 0.5263549453162071 0.6332711184096524
0.2649665457128663 0.0672965015959193 0.7028196796414932
0.3470826388064765 0.2315227268674676 0.9517397551292106
0.3017218496792324 0.6972629244271857 0.8972311036960150
0.3849657411109320 0.5881741085232832 0.6180426333556071
0.4324482562510426 0.1164472755888681 0.6637369687589612
0.5110213564585919 0.2366093094471893 0.9212718321693742
0.4534600363930466 0.7079728971287835 0.9074839767089387
0.5143853009507424 0.4481895633242132 0.4596221615187659
0.7796143315615112 0.7689117379278798 0.9599658465642307
0.2723862560873158 0.7781674223093731 0.3829938788188585
0.2390488060539440 0.6564516040810560 0.1765054985813919
0.2015638486365887 0.1207810860558425 0.2451859169642603
0.1106131922898470 0.9600718625618967 0.4861857623746957
0.1471251578911321 0.5024123025073024 0.4163522561511286
0.0667727708062174 0.6892160665453559 0.1339699120073661
0.0290395661708160 0.1490529358498875 0.2031004185748415
0.9468893278253177 0.9861263276221450 0.4523192165167131
0.9922063770158545 0.5203130893598740 0.3972467702106712
0.9090279096616385 0.6286887650070909 0.1180829445983491
0.8616532635893250 0.1007100161879890 0.1643292306901571
0.7829833982682075 0.9817250802981192 0.4217254517637414
0.8404423652557824 0.5102932781565741 0.4074100684286606

znucl 16 6 1

Thank you.

Best,
Hongjun Xiang
National Renewable Energy Laboratory
hxiang
 
Posts: 3
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Re: Impossible to verify the K-grid dimension

Postby andrea marini » Tue Mar 31, 2009 4:57 pm

Dear Hongjun,

you're problem was due to a case we never considered before, rather then a bug. In the sense that your grid in the Brillouin Zone (BZ) is confined on a plane that is not defined by any pair of the BZ unit cell vectors. I never considered this particular condition.

As a workaround I had to rewrite two routines.

src/bz_ops/k_lattice.F
src/interface/setup.F

These will be tested by us in the next weeks and only when we will decide that they are (possibly) bug-free they will be included in the repository.

In the mean time they have been added in the repository in the "devel" folder. Please use svn to download the latest source (rev 385), replace the two files and compile. Let me know if it works.

Cheers

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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Re: Impossible to verify the K-grid dimension

Postby hxiang » Wed Apr 01, 2009 12:10 am

Dear Andrea,
Thank you for your effort to solve this problem.
I downloaded k_lattice.F and setup.F using svn and replaced the
corresponding files in yambo-3.2.0-r.315.
However, the recompilation failed:
gcc -E -P -D_NETCDF_IO -D_MPI -D_linux setup.F > setup.f90
mpif90 -c -O2 -fast -Munroll -Mnoframe -Mdalign -Mbackslash -Mnomain -I/uhome/hxiang/soft/yambo-3.2.0-r.315/include setup.f90
PGF90-S-0084-Illegal use of symbol non_periodic_directions - not public entity of module (setup.f90: 27)
0 inform, 0 warnings, 1 severes, 0 fatal for setup
make[1]: *** [setup.o] Error 2

It seems that mod_D_lattice.F should be also updated.
Does this mean that it is better for me to compile the whole latest version?

Best,
Hongjun Xiang
National Renewable Energy Laboratory
hxiang
 
Posts: 3
Joined: Mon Mar 30, 2009 6:39 pm

Re: Impossible to verify the K-grid dimension

Postby andrea marini » Wed Apr 01, 2009 8:11 am

hxiang wrote:It seems that mod_D_lattice.F should be also updated.
Does this mean that it is better for me to compile the whole latest version?


Dear Hongjun,

absolutely yes ! You should consider the version that you can directly download from the web-page a stable, basic version.

Any bug-fix, new feature, and in general any addition is first introduced in the repository only (that is currently more than 50 revisions ahead of the latest on the web-page :!: ) . So, please, install svn and use it to keep your source updated.

Regards

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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