Use inclvkb = 0
The documentation mentions it. Note that inclvkb = 2 is much faster than inclvkb = 1 (the default value in Abint 7.x)
In Abinit8, inclvkb defaults to 2
Search found 275 matches
- Wed Mar 16, 2016 12:04 am
- Forum: Many-body perturbation theory
- Topic: non local part of the pseudo potential ..
- Replies: 2
- Views: 3522
- Thu Mar 10, 2016 10:37 am
- Forum: Many-body perturbation theory
- Topic: why no ixc in BSE inputs??
- Replies: 1
- Views: 2901
Re: why no ixc in BSE inputs??
Because the XC kernel is not needed in the standard BSE formulation. Moreover the value of ixc is automatically detected by the code from the info reported in the header of the pseudopotential files. If you want to perform a BSE calculation with KS wavefunctions and eigenvalues computed with a diffe...
- Thu Mar 10, 2016 10:26 am
- Forum: Many-body perturbation theory
- Topic: GW nkptgw variable bigger than one possible? [SOLVED]
- Replies: 2
- Views: 5238
Re: GW nkptgw variable bigger than one possible? [SOLVED]
If you change the value of nkptgw in the input file, you should also modify bdgw.
This variable is an array of shape (2, nkptgw) specifying the range of bands treated with GW
for each k-point in kptgw:
nkptgw 3
bdgw
56 57
56 57
56 57
This variable is an array of shape (2, nkptgw) specifying the range of bands treated with GW
for each k-point in kptgw:
nkptgw 3
bdgw
56 57
56 57
56 57
- Fri Feb 12, 2016 2:20 pm
- Forum: Many-body perturbation theory
- Topic: BSE tutorial error [SOLVED]
- Replies: 3
- Views: 5406
Re: BSE tutorial error [SOLVED]
The new version of the GW/BSE code does not use the KSS file anymore. The wavefunctions and the energies are always obtained from the WFK file. This means that you have to create a link to the WKF file produced by tbs_1: So use, ln -s tbs_1o_DS3_WFK tbs_2i_WFK instead of the old command: ln -s tbs_1...
- Tue Feb 02, 2016 6:43 pm
- Forum: Ground state
- Topic: alloy material
- Replies: 2
- Views: 2395
Re: alloy material
why occopt 8?
- Mon Jan 18, 2016 11:38 am
- Forum: Configuring and compiling ABINIT
- Topic: enable-etsf-io [SOLVED]
- Replies: 2
- Views: 5051
Re: enable-etsf-io [SOLVED]
Dear Natalie, Use --with-trio-flavor="etsf_io+netcdf" to enable ETSF-IO and netcdf support. Please note that there's a problem in the specification of the link flags used for netcdf and etsf-io. One should specify the name of the directory containing the libraries after the -L option (-Ldi...
- Wed Jan 13, 2016 7:21 pm
- Forum: Ground state
- Topic: Ecut Convergence and Parallelism [SOLVED]
- Replies: 2
- Views: 4623
Re: Ecut Convergence and Parallelism [SOLVED]
The test on the number of bands was not implemented correctly when paral_kgb == 1.
You can ignore the warning reported in the log file.
You can ignore the warning reported in the log file.
- Sat Jan 09, 2016 2:07 pm
- Forum: Configuring and compiling ABINIT
- Topic: Install Abinit on Redhat HPC [SOLVED]
- Replies: 2
- Views: 6655
Re: Install Abinit on Redhat HPC [SOLVED]
Your MPI library does not support MPI_INTEGER16.
To make abinit compile:
1) Open the config.h file in your editor and remove the line:
#define FC_INT_QUAD 1
2) make clean
3) make -j4
To make abinit compile:
1) Open the config.h file in your editor and remove the line:
#define FC_INT_QUAD 1
2) make clean
3) make -j4
- Sat Jan 09, 2016 1:56 pm
- Forum: Configuring and compiling ABINIT
- Topic: Version of PLASMA library supported by Abinit
- Replies: 4
- Views: 6369
Re: Version of PLASMA library supported by Abinit
Change the interface of abi_xgemm_2d in abi_xgemm.f90 by adding the target attribute to A, B, C === modified file 'src/28_numeric_noabirule/abi_xgemm.f90' --- src/28_numeric_noabirule/abi_xgemm.f90 2015-01-24 06:09:47 +0000 +++ src/28_numeric_noabirule/abi_xgemm.f90 2016-01-09 12:46:39 +0000 @@ -61,...
- Thu May 07, 2015 11:28 am
- Forum: Improving ABINIT
- Topic: runtests.py failure
- Replies: 2
- Views: 4051
Re: runtests.py failure
Hi Joe,
have you tried to regenerate the pickle database?
Use
./runtests.py -r -i 'rfddk'
have you tried to regenerate the pickle database?
Use
./runtests.py -r -i 'rfddk'
- Tue May 05, 2015 12:38 pm
- Forum: Improving ABINIT
- Topic: _HIST file
- Replies: 6
- Views: 6546
Re: _HIST file
didn't look at Matteo's modifs (yes, sometimes, I don't spy!) but I suppose you have stored these time-independent data once for all in the HIST file and not at every time step... Is it the case ? Yes A good starting point could be APPA to list all these needed quantities; they are not numerous... ...
- Tue May 05, 2015 10:49 am
- Forum: Improving ABINIT
- Topic: _HIST file
- Replies: 6
- Views: 6546
Re: _HIST file
Hi Jordan, I've already implemented this modification in my 7.11 branch but the code must be merged by Xavier in trunk. Before doing so, however, I have to remove all the calls to the etsf-io library used to write the data in netcdf format since, as we agreed in Liege, Abinit8 won't rely on etsf-io ...
- Wed Jun 25, 2014 2:00 am
- Forum: Link to other codes
- Topic: question about metaGGA pseudopotential
- Replies: 3
- Views: 4327
Re: question about metaGGA pseudopotential
Hope the meta-GGA can be performed in the future release of Abinit. Is there any plan about it ?
I'm not aware of any plan about meta-GGA with PAW
- Sun Jun 22, 2014 12:43 am
- Forum: Many-body perturbation theory
- Topic: SCGW using optdriver8 in abinti-7.6.4 not allowed [SOLVED]
- Replies: 2
- Views: 5043
Re: SCGW using optdriver8 in abinti-7.6.4 not allowed [SOLVED]
optdriver 8 has been removed in abinit 7.6. The code was difficult to maintain and besides
one can easy implement this kind of algorithm through some kind of driver written
in a high-level language such as python
Sorry for that
one can easy implement this kind of algorithm through some kind of driver written
in a high-level language such as python
Sorry for that
- Sun Jun 22, 2014 12:38 am
- Forum: Link to other codes
- Topic: question about metaGGA pseudopotential
- Replies: 3
- Views: 4327
Re: question about metaGGA pseudopotential
Is the metagga not implemented in paw in ABINIT? No, meta-GGA with PAW is not available I also trie to generate pseudopotential using APE code. But maybe due to the problem of APE code itself (I found the same error i met in m ... 00018.html), I failed to generate TB09 pseudopotential. Are there ot...
- Tue Jun 17, 2014 10:32 pm
- Forum: Configuring and compiling ABINIT
- Topic: Unable to compile in parallel using mvapich [SOLVED]
- Replies: 6
- Views: 6165
Re: Unable to compile in parallel using mvapich [SOLVED]
[quote] So, basicaly i just commented two calls for MPI2 and copy/paste those for MPI1. If it wouldn't corrupt my calculations in future, I say that the problem is SOLVED. Is it? [/quote] Yes, the compilation error due to the missing MPI functions is solved. Note however, that your MPI library is ou...
- Tue Jun 17, 2014 10:28 pm
- Forum: Configuring and compiling ABINIT
- Topic: error compiling abinit 7.6.2 with external dependencies [SOLVED]
- Replies: 6
- Views: 7904
Re: error compiling abinit 7.6.2 with netcdf [SOLVED]
"_sfftw_execute_dft_", referenced from: ___m_fftw3_MOD_fftw3_fftpad_spc._omp_fn.15 in lib52_fft_mpi_noabirule.a(m_fftw3.o) ___m_fftw3_MOD_fftw3_fftpad_spc._omp_fn.14 in lib52_fft_mpi_noabirule.a(m_fftw3.o) ___m_fftw3_MOD_fftw3_fftpad_spc._omp_fn.13 in lib52_fft_mpi_noabirule.a(m_fftw3.o) ...
- Tue Jun 17, 2014 1:14 am
- Forum: Improving ABINIT
- Topic: trying and failing to add a new test [SOLVED]
- Replies: 2
- Views: 5523
Re: trying and failing to add a new test [SOLVED]
Hi Joe, By default the script runs the entire test suite if not argument is provided. This is handy because otherwise one should specify some kind of option e.g. `runtests.py --all` or an argument e.g. `runtests.py all` to run all the tests. This is indeed a possible solution but on the other hand I...
- Mon Jun 16, 2014 8:08 pm
- Forum: Configuring and compiling ABINIT
- Topic: Unable to compile in parallel using mvapich [SOLVED]
- Replies: 6
- Views: 6165
Re: Unable to compile in parallel using mvapich [SOLVED]
Enable the calls to MPI_Errhandler_get and comment the calls to MPI_comm_get_Errhandler in m_xmpi.F90 in subroutine xmpi_comm_set_errhandler === modified file 'src/12_hide_mpi/m_xmpi.F90' --- src/12_hide_mpi/m_xmpi.F90 2014-05-12 09:22:46 +0000 +++ src/12_hide_mpi/m_xmpi.F90 2014-06-16 18:06:01 +000...
- Wed May 07, 2014 1:03 am
- Forum: Configuring and compiling ABINIT
- Topic: Segmentation fault wannier 90 abinit 7.6.3 [SOLVED]
- Replies: 7
- Views: 8277
Re: Segmentation fault wannier 90 abinit 7.6.3 [SOLVED]
I have the feeling that the problem is due to VECLIB (Apple's version of BLAS and LAPACK). Could you run wannier.x in the GNU debugger gdb: # To start the debugger: $ gdb path_to_abinit # To start the applications: gdb_prompt> run < testin_wannier90.files ... SEGMENTATION FAULT ... # Use the backtra...
- Wed Apr 30, 2014 2:20 am
- Forum: Configuring and compiling ABINIT
- Topic: SCF not converged (but really is) parallel BUG [SOLVED]
- Replies: 3
- Views: 5586
Re: SCF not converged (but really is) parallel BUG [SOLVED]
Changing the -fp-model to strict fixed it.
Where have you changed the compilation option, the MPI library, Abinit or both?
- Wed Apr 23, 2014 1:50 am
- Forum: Improving ABINIT
- Topic: fldiff
- Replies: 5
- Views: 11270
Re: fldiff
Hi guys, I already have a preliminary version of fldiff written in python indeed. I'm still working on it but I will commit the python script to my bzr branch asap so that you can look at it and send me comments/suggestions. I wrote the new script with the following goals in mind: ⋅ The c...
- Sun Apr 20, 2014 12:13 am
- Forum: Ground state
- Topic: mpirun has exited due to process rank 4 abinit-7.6.3
- Replies: 7
- Views: 6995
Re: mpirun has exited due to process rank 4 abinit-7.6.3
Disable OMP: enable_openmp="no" and recompile the code from scratch: make clean && make -j4 You are linking against the sequential version of MKL thus it does not make sense to enable OpenMP only in abinit. Rerun the calculation and let me know if this solves the problem. I cannot ...
- Sat Apr 19, 2014 11:44 pm
- Forum: Ground state
- Topic: mpirun has exited due to process rank 4 abinit-7.6.3
- Replies: 7
- Views: 6995
Re: mpirun has exited due to process rank 4 abinit-7.6.3
I am not using OPENMP Threads;just : Actually you are because you are using enable_openmp="yes" in the configuration file. Set the number of threads to 1 with: $ export OMP_NUM_THREADS=1 Increase the stack size with $ ulimit -s unlimited and try to rerun the calculation with mpirun
- Sat Apr 19, 2014 11:16 pm
- Forum: Ground state
- Topic: mpirun has exited due to process rank 4 abinit-7.6.3
- Replies: 7
- Views: 6995
Re: mpirun has exited due to process rank 4 abinit-7.6.3
Could you post the input file and the log file of the run?
How many MPI processes and how many OpenMP threads are you using?
Note that if the env variables OMP_NUM_THREADS is not defined, the OMP runtime library
will use all the CPUS available!
How many MPI processes and how many OpenMP threads are you using?
Note that if the env variables OMP_NUM_THREADS is not defined, the OMP runtime library
will use all the CPUS available!