Open kayahans opened 1 week ago
prckent
commented
1 week ago Q1: Have you verified that all the tests pass with this compilation, particularly all the *mpc* ones?
Q2: Does MPC behave for you in other systems or is it broken in only this case?
Q3: Does VMC also misbehave?
Q4: What does the batched code give for the same systems?
No need to answer all of these at once. Any info will help give an idea of where things are wrong.
kayahans
commented
1 week ago Thanks Paul,
Q2: I ran 4 different materials. For 1 material, MPC and Ewald agreed for the finite size extrapolation, but the issue existed in the other three. Those three have net non-zero magnetization. Here is the example where it worked as expected for Bi2Te2Se1:
Q3: Yes
I will get to Q1 and Q4 as soon as possible
kayahans
commented
1 week ago Q1: The MPC tests below have passed with ctest -R short: Start 545: short-diamondC_1x1x1_pp-vmc_sdj-1-16-mpc 196/570 Test #545: short-diamondC_1x1x1_pp-vmc_sdj-1-16-mpc ...................................... Passed 0.07 sec Start 555: short-diamondC_1x1x1_hybridrep_pp-vmc_sdj-1-16-mpc 206/570 Test #555: short-diamondC_1x1x1_hybridrep_pp-vmc_sdj-1-16-mpc ............................ Passed 0.06 sec Start 565: short-diamondC_1x1x1_pp-vmc_sdj-meshf-1-16-mpc 216/570 Test #565: short-diamondC_1x1x1_pp-vmc_sdj-meshf-1-16-mpc ................................ Passed 0.06 sec Start 591: short-diamondC_1x1x1_pp-dmc_sdj-1-16-mpc 242/570 Test #591: short-diamondC_1x1x1_pp-dmc_sdj-1-16-mpc ...................................... Passed 0.05 sec Start 601: short-diamondC_1x1x1_pp-vmc_sdj_excited-1-16-mpc 252/570 Test #601: short-diamondC_1x1x1_pp-vmc_sdj_excited-1-16-mpc .............................. Passed 0.06 sec Start 609: short-diamondC_1x1x1_pp-dmc_sdj_excited-1-16-mpc 260/570 Test #609: short-diamondC_1x1x1_pp-dmc_sdj_excited-1-16-mpc .............................. Passed 0.05 sec Start 619: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-mpc 270/570 Test #619: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-mpc ............................. Passed 0.05 sec Start 628: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-1-mpc 279/570 Test #628: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-1-mpc ........................... Passed 0.05 sec Start 635: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-2-mpc 286/570 Test #635: short-diamondC_1x1x1_pp-vmc-dmc-allp_sdj-1-16-2-mpc ........................... Passed 0.05 sec
Describe the bug Using the legacy code,
physical=noMPC in the hamiltonian produces total energy values that are several Ha higher than Ewald and the gap between the Ewald and MPC gets larger with increasing supercell size. This is reported in bulk MnSe.Analysis of the twists show that energies in each twist is consistent, indicating that the error could be related to density or some initialization step.
To Reproduce Please see the input and some of the output files for the largest supercell in this calculation. Please let me know where you would like me to transfer these files, if you like to reproduce.
System:
system name: CADES
modules loaded:module purge; source $MODULESHOME/init/bash; module load PE-intel/3.0; module swap intel intel/2021.1; module load intel/2021.1; module swap openmpi openmpi/4.1.0; module load gcc/10.2.0; module load python ;module load fftw/3.3.5; module load boost/1.70.0; module load libxml2/2.9.9; module list; LD_LIBRARY_PATH=/software/tools/compilers/intel_2021/mkl/2021.1.1/lib/intel64:$LD_LIBRARY_PATH
other systems where this is reproducible: None
Additional context files.zip