[QE-users] (no subject)
Dan Gil
dan.gil9973 at gmail.com
Sat Aug 25 02:00:21 CEST 2018
Hi,
I am using pwscf v6.3, and running into some issues that I could not
resolve.
I first ran simulations with hydroxylated sapphire (0001) surface with only
42 atoms successfully. Now I am trying to run an identical simulation with
the same surface with 168 atoms (2x2 supercell) and here is where I am
running into issues.
I've tried various settings, and I've gotten a variety of error messages.
With the input format shown below, I get the following error from the HPC.
- - - - -
/tmp/slurm/job8327489/slurm_script: line 11: 111713 Killed
pw.x < sapphire.pw.in > sapphire.pw.out
slurmstepd: error: Exceeded step memory limit at some point.
- - - - -
When I run it on my personal computer, I get this error:
- - - - -
task # 0
from diropn : error # 10
error opening sapphire/pwscf.wfc1
- - - - -
And indeed, there is no pwscf.wfc1 to be seen.
Here is the input:
- - - - -
&control
calculation='relax',
wf_collect = .true. ,
outdir = 'sapphire' ,
restart_mode = 'from_scratch' ,
pseudo_dir = 'pseudo' ,
disk_io = 'low' ,
verbosity = 'low' ,
max_seconds = 72000 ,
/
&system
ibrav = 4 ,
celldm(1)=17.99085377,
celldm(3)=10,
nat = 168 ,
ntyp = 3 ,
ecutwfc =50,
ecutrho =400,
smearing='mp',
occupations='smearing',
degauss=0.03,
/
&electrons
diagonalization='david',
conv_thr = 1.d-9,
mixing_mode = 'plain',
/
&ions
/
ATOMIC_SPECIES
Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF
O 15.999000 O.pbe-n-rrkjus_psl.0.1.UPF
H 1.000800 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Al 0.000000000 0.000000000 0.095697893
Al 0.000000000 0.000000000 0.177259148
Al 0.000000000 0.000000000 0.040053860
Al 0.000000000 0.000000000 0.232903158
Al 0.333333311 0.166666621 0.187801968
Al 0.333333311 0.166666621 0.270721823
Al 0.333333311 0.166666621 0.131337383
Al 0.333333311 0.166666621 0.045832216
Al 0.166666682 0.333333364 0.002235215
Al 0.166666682 0.333333364 0.085155073
Al 0.166666682 0.333333364 0.227124825
Al 0.166666682 0.333333364 0.141619636
Al 0.500000000 0.000000000 0.095697893
Al 0.500000000 0.000000000 0.177259148
Al 0.500000000 0.000000000 0.040053860
Al 0.500000000 0.000000000 0.232903158
Al 0.833333311 0.166666621 0.187801968
Al 0.833333311 0.166666621 0.270721823
Al 0.833333311 0.166666621 0.131337383
Al 0.833333311 0.166666621 0.045832216
Al 0.666666682 0.333333364 0.002235215
Al 0.666666682 0.333333364 0.085155073
Al 0.666666682 0.333333364 0.227124825
Al 0.666666682 0.333333364 0.141619636
Al 0.500000000 0.500000000 0.095697893
Al 0.500000000 0.500000000 0.177259148
Al 0.500000000 0.500000000 0.040053860
Al 0.500000000 0.500000000 0.232903158
Al 0.833333311 0.666666621 0.187801968
Al 0.833333311 0.666666621 0.270721823
Al 0.833333311 0.666666621 0.131337383
Al 0.833333311 0.666666621 0.045832216
Al 0.666666682 0.833333364 0.002235215
Al 0.666666682 0.833333364 0.085155073
Al 0.666666682 0.833333364 0.227124825
Al 0.666666682 0.833333364 0.141619636
Al 0.000000000 0.500000000 0.095697893
Al 0.000000000 0.500000000 0.177259148
Al 0.000000000 0.500000000 0.040053860
Al 0.000000000 0.500000000 0.232903158
Al 0.333333311 0.666666621 0.187801968
Al 0.333333311 0.666666621 0.270721823
Al 0.333333311 0.666666621 0.131337383
Al 0.333333311 0.666666621 0.045832216
Al 0.166666682 0.833333364 0.002235215
Al 0.166666682 0.833333364 0.085155073
Al 0.166666682 0.833333364 0.227124825
Al 0.166666682 0.833333364 0.141619636
O 0.155404208 0.001886947 0.067662578
O 0.344595898 -0.001886947 0.205294440
O -0.001886987 0.153517181 0.067662578
O 0.001886979 0.346482804 0.205294440
O 0.346482772 0.344595857 0.067662578
O 0.153517221 0.155404128 0.205294440
O 0.171949672 0.170609214 0.023055667
O 0.333498557 0.320107131 0.159438914
O 0.329390758 0.001340470 0.023055667
O 0.179892883 0.013391458 0.159438914
O 0.328050321 0.329390771 0.249901352
O 0.013391439 0.333498589 0.113518146
O 0.166501497 0.179892975 0.113518146
O 0.001340490 0.171949804 0.249901352
O 0.320107118 -0.013391458 0.113518146
O -0.013391447 0.166501396 0.159438914
O -0.001340437 0.328050302 0.023055667
O 0.170609242 -0.001340470 0.249901352
O 0.181666250 0.166682692 0.300333049
O 0.333317280 0.014983569 0.300333049
O 0.485016464 0.318333724 0.300333049
O 0.014983590 0.181666382 -0.027376009
O 0.318333743 0.333317293 -0.027376009
O 0.166682713 0.485016416 -0.027376009
O 0.655404208 0.001886947 0.067662578
O 0.844595898 -0.001886947 0.205294440
O 0.498113014 0.153517181 0.067662578
O 0.501886979 0.346482804 0.205294440
O 0.846482772 0.344595857 0.067662578
O 0.653517221 0.155404128 0.205294440
O 0.671949672 0.170609214 0.023055667
O 0.833498557 0.320107131 0.159438914
O 0.829390758 0.001340470 0.023055667
O 0.679892883 0.013391458 0.159438914
O 0.828050321 0.329390771 0.249901352
O 0.513391439 0.333498589 0.113518146
O 0.666501497 0.179892975 0.113518146
O 0.501340490 0.171949804 0.249901352
O 0.820107118 -0.013391458 0.113518146
O 0.486608554 0.166501396 0.159438914
O 0.498659563 0.328050302 0.023055667
O 0.670609242 -0.001340470 0.249901352
O 0.681666250 0.166682692 0.300333049
O 0.833317280 0.014983569 0.300333049
O 0.985016464 0.318333724 0.300333049
O 0.514983590 0.181666382 -0.027376009
O 0.818333743 0.333317293 -0.027376009
O 0.666682713 0.485016416 -0.027376009
O 0.655404208 0.501886947 0.067662578
O 0.844595898 0.498113054 0.205294440
O 0.498113014 0.653517181 0.067662578
O 0.501886979 0.846482804 0.205294440
O 0.846482772 0.844595857 0.067662578
O 0.653517221 0.655404128 0.205294440
O 0.671949672 0.670609214 0.023055667
O 0.833498557 0.820107131 0.159438914
O 0.829390758 0.501340470 0.023055667
O 0.679892883 0.513391458 0.159438914
O 0.828050321 0.829390771 0.249901352
O 0.513391439 0.833498589 0.113518146
O 0.666501497 0.679892975 0.113518146
O 0.501340490 0.671949804 0.249901352
O 0.820107118 0.486608542 0.113518146
O 0.486608554 0.666501396 0.159438914
O 0.498659563 0.828050302 0.023055667
O 0.670609242 0.498659531 0.249901352
O 0.681666250 0.666682692 0.300333049
O 0.833317280 0.514983569 0.300333049
O 0.985016464 0.818333724 0.300333049
O 0.514983590 0.681666382 -0.027376009
O 0.818333743 0.833317293 -0.027376009
O 0.666682713 0.985016416 -0.027376009
O 0.155404208 0.501886947 0.067662578
O 0.344595898 0.498113054 0.205294440
O -0.001886987 0.653517181 0.067662578
O 0.001886979 0.846482804 0.205294440
O 0.346482772 0.844595857 0.067662578
O 0.153517221 0.655404128 0.205294440
O 0.171949672 0.670609214 0.023055667
O 0.333498557 0.820107131 0.159438914
O 0.329390758 0.501340470 0.023055667
O 0.179892883 0.513391458 0.159438914
O 0.328050321 0.829390771 0.249901352
O 0.013391439 0.833498589 0.113518146
O 0.166501497 0.679892975 0.113518146
O 0.001340490 0.671949804 0.249901352
O 0.320107118 0.486608542 0.113518146
O -0.013391447 0.666501396 0.159438914
O -0.001340437 0.828050302 0.023055667
O 0.170609242 0.498659531 0.249901352
O 0.181666250 0.666682692 0.300333049
O 0.333317280 0.514983569 0.300333049
O 0.485016464 0.818333724 0.300333049
O 0.014983590 0.681666382 -0.027376009
O 0.318333743 0.833317293 -0.027376009
O 0.166682713 0.985016416 -0.027376009
H 0.000000000 0.000000000 0.301962321
H 0.333333311 0.166666621 0.311183904
H 0.166666682 0.333333364 0.301819835
H 0.000000000 0.000000000 -0.029005281
H 0.333333311 0.166666621 -0.028862795
H 0.166666682 0.333333364 -0.038226863
H 0.500000000 0.000000000 0.301962321
H 0.833333311 0.166666621 0.311183904
H 0.666666682 0.333333364 0.301819835
H 0.500000000 0.000000000 -0.029005281
H 0.833333311 0.166666621 -0.028862795
H 0.666666682 0.333333364 -0.038226863
H 0.500000000 0.500000000 0.301962321
H 0.833333311 0.666666621 0.311183904
H 0.666666682 0.833333364 0.301819835
H 0.500000000 0.500000000 -0.029005281
H 0.833333311 0.666666621 -0.028862795
H 0.666666682 0.833333364 -0.038226863
H 0.000000000 0.500000000 0.301962321
H 0.333333311 0.666666621 0.311183904
H 0.166666682 0.833333364 0.301819835
H 0.000000000 0.500000000 -0.029005281
H 0.333333311 0.666666621 -0.028862795
H 0.166666682 0.833333364 -0.038226863
K_POINTS automatic
1 1 1 1 1 1
- - - - -
Best Regards,
Dan Gil
PhD Candidate
Department of Chemical and Biomolecular Engineering
Case Western Reserve University
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