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Hi everyone,
I am performing calculations on a 2D material which had negative phonon frequencies for SCPH calculations using a 5 by 5 by 1 SC. For 6 by 6 by 1 SC, there were a total of 864 DFT calculations. I was able to do that using a lot of computing resources and time at our cluster. However, now when I am trying to calculate the force constants by running alm in command line, it runs out of memory. So, I submitted it as a slurm job on high memory nodes. However, it still gives error: Bad termination of one of your application processes. I want to make sure it is just a memory issue and nothing wrong with the calculations.
Here is the beginning of my ins_alm.in file:
&general
PREFIX = ins_551
MODE = optimize
NAT = 144; NKD = 2
KD = In S
/
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Hi everyone,
I am performing calculations on a 2D material which had negative phonon frequencies for SCPH calculations using a 5 by 5 by 1 SC. For 6 by 6 by 1 SC, there were a total of 864 DFT calculations. I was able to do that using a lot of computing resources and time at our cluster. However, now when I am trying to calculate the force constants by running alm in command line, it runs out of memory. So, I submitted it as a slurm job on high memory nodes. However, it still gives error: Bad termination of one of your application processes. I want to make sure it is just a memory issue and nothing wrong with the calculations.
Here is the beginning of my ins_alm.in file:
&general
PREFIX = ins_551
MODE = optimize
NAT = 144; NKD = 2
KD = In S
/
&interaction
NORDER = 1 # 1: harmonic, 2: cubic, ..
/
&optimize
DFSET = DFSET_harmonic
/
#&fitting
#DFSET = DFSET_harmonic
#/
&cell
60.0000 # factor in Bohr unit
0.7433360206345580 0.0664363582717853 0.0000000000000000 #a1
0.3139325991203610 0.6769599199272620 0.0000000000000000 #a2
0.0000000000000000 0.0000000000000000 0.9724542254726610 #a3
/
&cutoff
In-In None
S-S None
In-S None
/
&position
1 0.0677094810408245 0.0494148820550885 0.0459060696180882
1 0.2343761477074910 0.0494148820550885 0.0459060696180882
1 0.4010428143741570 0.0494148820550885 0.0459060696180882
1 0.5677094810408240 0.0494148820550885 0.0459060696180882
1 0.7343761477074910 0.0494148820550885 0.0459060696180882
1 0.9010428143741570 0.0494148820550885 0.0459060696180882
1 0.0677094810408245 0.2160815487217550 0.0459060696180882
1 0.2343761477074910 0.2160815487217550 0.0459060696180882
1 0.4010428143741570 0.2160815487217550 0.0459060696180882
1 0.5677094810408240 0.2160815487217550 0.0459060696180882
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