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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