ABINIT Discussion Forums

Thank you Marc, Your suggestion worked.
Vahid

Dear Marc,

I will do as you suggested.

Vahid

Dear ABINIT Community,

In running test v7#08 with Abinit-7.8.2, files with extensions IMG#_GSR.nc are created but no HIST file is printed. Shouldn't there be a HIST file for restarting with restartxf=-1?

Vahid

I figured it out. The 24-element format is given in Bilbao under the irreducible representation under SAM for spgroup=194

Vahid

Hello Abinit Users, This is a general (and probably easy) question and hence no input files are attached. According to the Bilbao website, for spgroup=194, the character table contains 12 elements. For example, for 4f Wyckoff positions, the B1g Raman mode is characterized by: 1 -1 1 -1 1 -1 1 -1 1 -...

I noticed that one of the moderators of this forum is also an author of PRL111,025503(2013). I would very much appreciate knowing at least which version of Abinit could be used for self-consistent phonon analysis using SCALID.

Gratefully,
Vahid

I took the eigenvectors out of the log file of t88 run and appended them together. Now when I run t100, I get segmentation fault in the first self-consistent loop even though I am allocating 4G of memory. I have attached the log file from the t100 run and the t100i_PHVEC.log file. I would really app...

Dear Abinit Users, I have successfully run tests t85, t86, t87, and t88 of v5. My understanding is that by the end of t88, three files t88.out_PCINFO, t88.out_PHFRQ and t88.out_PHVEC should be generated to be used as input to test t100. I get the first two files but the t88.out_PHVEC is not printed ...

Dear Abinit Users,

In the m_phonon_supercell.F90, the displaced xcart values (from their equilibrium values) are given in the freeze_displ_supercell subroutine whereas the displ function is defined in alignph.F90. Is there a reference used for these definitions?

Thanks,
Vahid

In case others may run into the same problem, my way out of this crash is to lower dtion to say 0.2 or 0.1. This seems too small but it will not diverge dilatmx.

Cheers!
Vahid

Hi Yann, I did as you suggested. The abinit run crashed with the following message: STOP MPIFAKE So I recompiled the openmpi and abinit using the locale you suggested. There were no errors this time but I have more of those weird characters (now many are highlighted) in the output and the lines are ...

Dear All, I have compiled ABINIT-6.12.3 using gcc-4.4.3 and openmpi-1.6. There was no compilation error. However, when I run it on tmoldyn_01, in the output log file I get 1) strange characters scattered around such as "?" , "0", "^@", and "^P" and 2) many of ...

Let me make the above question more specific. When I use the following input file for calculating the ddk response function at q=(0.25 0.25 0.25) in the 1,0,0 direction (using ABINIT-6.12.2), ndtset 3 # - Options for output enunit 2 prtvol 1 # - Parameters governing the convergence ecut 6. nband 20 ...

Dear ABINIT Users, I have used the conducti code for calculations at gamma. Is it possible to calculate the conductivity at say q=(0.25 0.25 0.25) using the Conducti code? If yes, what changes are needed to the v3/t78.in other than changing the qpt and ensuring that the qpt is included in the k-grid...

Plot the ac conductivity (i.e. sigma(omega)) versus omega and extrapolate the curve to omega=0. That gives you the dc conductivity.

Cheers,
Vahid

Dear ABINIT Users,

I was wondering if any one has an input file for path-integral md (imgmov 9)? Test 26 in tests/v6/t26.in is an example but the ions don't move as seen from t26.out.

Thanks,
Vahid

I succeeded in compiling ABINIT-6.12.2 only after disabling the BigDFT plugin. This plugin was causing a "STOP MPIFAKE" error.

Thanks for your input.
Vahid

Hi JMB, Thanks for your prompt response. If I ignore the errors in the config.log file and continue with the "make" command, I get: make all-recursive make[1]: Entering directory `/home/vahid/bin/abinit-6.12.2' Making all in fallbacks make[2]: Entering directory `/home/vahid/bin/abinit-6.1...

Dear ABINIT Users, After activating the intel, openmpi and python modules on our cluster, which set up the appropriate paths and libraries, the ./configure --enable-mpi=yes with_mpi_prefix=/global/software/intel2012/impi/4.0.3.008/intel64/ command (obtained from the build-config.ac file), finished s...

Dear Jiayu,

I just saw your posting. First I did the SFC and nSFC runs, then I set up three separate runs for the three directions in order to generate the wavefunctions always using the following tags.

wfoptalg 1
nbdblock 100

Cheers!
Vahid

I just found out the source of this error. I had renamed the three wave function files. Somehow, the name of wave function files, the way they were generated, should be used.
Vahid

Dear Abinit Users, I tried to calculate the optical dependence of dielectric constants using the GW code but a screening error (reported under GW) stopped me. So I used the optic code. I have generated the four wavefunction files and my input is: CO2.o_DS4_1WF7 ! Name of the first d/dk response wave...

Dear ABINIT Users, In trying to get the optical dependence of real and imaginary dielectric constants (2nd GW tutorial), I successfully generated the KSS file and then used the following input to get the o_EM_LF and o_EM_NLF files: wfoptalg 1 nbdblock 100 #Parameter for the screening calculation opt...

Hi Valentina and Mina, The last two values define your energy axis. The first value defines the energy spacing between the calculated conductivity values. You can choose it to be small (for finer curves). The second value defines the maximum energy up to which you would like to calculate the conduct...

Hi Tim, I ran into the same problem. The easier way out is to run ABINIT serially for both datasets (I'm using 6.0.2). Then the xsf files get printed. The other way is to run wannier90 in standalone mode. But you need to specify the lattice parameters, K-grid, and convergence criterion in the wannie...