[QE-users] Assistance Required for Memory Allocation Error in SCF Calculation

[MOSES NTSIFUL]

Dear QE Users,

I am encountering a memory allocation error while running the SCF
calculation for Ag2O. The error message reads:



*Operating system error: Cannot allocate memory*

*Allocation would exceed memory limit*


*Error termination. Backtrace:*

*#0 0x7f2002230d11 in ???*

*#1 0x7f2002231859 in ???*

*#2 0x7f2002231ab4 in ???*

*#3 0x55c4ee92b405 in ???*

*#4 0x55c4ee8c8d24 in ???*

*#5 0x55c4ee98a967 in ???*

*#6 0x55c4ee8bf3b3 in ???*

*#7 0x55c4ee8bf0ce in ???*

*#8 0x7f2001eb3082 in __libc_start_main*

* at ../csu/libc-start.c:308*

*#9 0x55c4ee8bf0fd in ???*

*#10 0xffffffffffffffff in ???*


Despite upgrading my RAM from 7.6 GB to 11.6 GB, I am still experiencing
this issue. Could the choice of exchange-correlation functional (HSE) be
contributing to this problem? If so, could you suggest any adjustments or
alternatives to complete my calculation?

Below is the relevant portion of my input file:

*&CONTROL*

*calculation = "scf"*

*max_seconds = 8.64000e+04*

*outdir = "./"*

*prefix = "espresso"*

*pseudo_dir = ......pseudopot"*

*title = "Ag20"*

*wf_collect = .TRUE.*

*wfcdir = "./"*

*/*


*&SYSTEM*

*a = 4.75399e+00*

*degauss = 1.00000e-02*

*ecutrho = 4.80000e+02*

*ecutwfc = 6.00000e+01*

*exx_fraction = 2.50000e-01*

*exxdiv_treatment = "gygi-baldereschi"*

*ibrav = 1*

*input_dft = "HSE"*

*nat = 6*

*nspin = 2*

*ntyp = 2*

*occupations = "smearing"*

*screening_parameter = 2.00000e-01*

*smearing = "marzari-vanderbilt"*

*starting_magnetization(1) = 2.00000e-01*

*starting_magnetization(2) = 0.00000e+00*

*/*


*&ELECTRONS*

*conv_thr = 1.00000e-06*

*electron_maxstep = 200*

*mixing_beta = 4.00000e-01*

*startingpot = "atomic"*

*startingwfc = "atomic+random"*

*/*

*K_POINTS {automatic}*

*8 8 8 0 0 0*


*ATOMIC_SPECIES*

*Ag 107.86820 Ag.pbe-d-rrkjus.UPF*

*O 15.99940 O.pbe-rrkjus.UPF*


*ATOMIC_POSITIONS {angstrom}*

*Ag 1.188498 1.188498 3.565493*

*Ag 3.565493 1.188498 1.188498*

*Ag 1.188498 3.565493 1.188498*

*Ag 3.565493 3.565493 3.565493*

*O 0.000000 0.000000 0.000000*

*O 2.376995 2.376995 2.376995*


Any insights or recommendations would be greatly appreciated.

Thank you for your attention.


Regards,

Moses
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