[Pw_forum] Crash with Environ-0.2
Huu Chuong Nguyën
hnguyen at ICIQ.ES
Sat Jan 20 11:37:26 CET 2018
Hello,
I am running a relax calculation with QE 6.1 and Environ-0.2. In vacuum, the calculation finish without problem but when I change the medium to water. The calculation always suddenly stop after " add environment contribution to local potential" with an ominous segmentation fault. This bug is reproducible on all machines that we have but I cannot figure out from where it could come from. Does anyone has had a similar issue or has an idea on how to solve it?
My inputs:
c1nO1.in:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
prefix = 'c1nO1' ,
verbosity = 'high' ,
etot_conv_thr = 1.0D-8 ,
forc_conv_thr = 1.0D-4 ,
tstress = .true. ,
tprnfor = .true. ,
dipfield = .true. ,
nstep = 400 ,
max_seconds = 171000 , !47h30
/
&SYSTEM
ibrav = 4,
A = 10.230375737 ,
B = 10.230375737 ,
C = 28.9421830966 ,
cosAB = -0.5 ,
cosAC = 0 ,
cosBC = 0 ,
nat = 122 ,
ntyp = 4,
ecutwfc = 40.0 , !J. Chem. Phys. 138, 194709
ecutrho = 320.0 ,!J. Chem. Phys. 138, 194709
input_dft = 'PBE' ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = 1.0,
starting_magnetization(2) = -1.0,
starting_magnetization(3) = 0.0,
lda_plus_u = .true. ,
lda_plus_u_kind = 0 , !type 1 not implemented, ignores J
Hubbard_U(1) = 4.2,
Hubbard_U(2) = 4.2,
Hubbard_J0(1) = 0.0, !Is ignored!
Hubbard_J0(2) = 0.0, !Is ignored!
vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction
/
&ELECTRONS
electron_maxstep = 900,
conv_thr_init = 1e-4 ,
conv_thr = 1e-9 ,
startingpot = 'atomic' ,
startingwfc = 'random' ,
adaptive_thr = .true. ,
mixing_beta = 0.514,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
trust_radius_min = 1.D-5 ,
/
ATOMIC_SPECIES
Fe1 55.84500 Fe.pbe-sp-van_ak.UPF
Fe2 55.84500 Fe.pbe-sp-van_ak.UPF
O 15.99990 O.pbe-van_ak.UPF
Zn 65.39000 Zn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Zn -0.0097298770 2.9563834880 3.0182116970
Zn 5.1249630590 5.9033469620 14.9239945730
Zn -2.5673345130 7.3862810510 3.0182106910
Zn 7.6825620740 1.4734584610 14.9239945540
Fe1 5.1053013770 2.9595540620 2.9148486100
Fe1 2.5477093370 7.3894410440 2.9148493100
Fe2 2.5555487200 1.4784729480 8.6328442770
Fe2 -0.0020447680 5.9083579240 8.6328455510
Fe2 7.6742460480 1.4747037680 8.6386973260
Fe2 5.1166499380 5.9045905230 8.6386971800
Fe1 2.5674925870 1.4703262560 15.0273595790
Fe1 0.0098990960 5.9002114620 15.0273602790
Fe2 -0.0014802610 2.9551937710 9.3035025680
Fe2 -2.5590762610 7.3850795960 9.3035029170
Fe2 5.1172241320 2.9514287310 9.3093378120
Fe2 2.5596299030 7.3813138660 9.3093373220
Fe1 0.0071780640 -0.0081645250 6.9924511410
Fe1 -2.5504156510 4.4217197940 6.9924587430
Fe1 5.1091120980 0.0095368600 6.9984449860
Fe1 2.5515166150 4.4394221440 6.9984460930
Fe2 0.0066064420 2.9395638740 13.4514587650
Fe2 -2.5509901970 7.3694544670 13.4514578580
Fe2 5.1228937830 2.9685272210 13.4499520490
Fe2 2.5653017030 7.3984134280 13.4499534780
Fe1 0.0071059300 2.9481284620 6.3559666860
Fe1 -2.5504915050 7.3780190750 6.3559673810
Fe1 5.1057836840 2.9609859820 6.3665609480
Fe1 2.5481926450 7.3908729030 6.3665605540
Fe2 0.0042821000 -0.0105742680 13.8102225240
Fe2 -2.5533112150 4.4193112530 13.8102220900
Fe2 5.1255258970 0.0035537070 13.7981673080
Fe2 2.5679283770 4.4334394800 13.7981659840
Fe1 2.5669858700 1.4689051280 11.5756396750
Fe1 0.0093933150 5.8987909180 11.5756398940
Fe1 7.6656797000 1.4817571350 11.5862373860
Fe1 5.1080833360 5.9116454910 11.5862375160
Fe2 -0.0042614820 0.0105670880 4.1320189190
Fe2 -2.5618586840 4.4404518860 4.1320208830
Fe2 5.1048506000 -0.0035747330 4.1440081100
Fe2 2.5472582910 4.4263070990 4.1440083420
Fe1 -0.0071868200 0.0081725700 10.9497714470
Fe1 -2.5647824910 4.4380570870 10.9497682980
Fe1 5.1212500650 -0.0095184850 10.9437362090
Fe1 2.5636552240 4.4203658880 10.9437352290
Fe2 2.5499011480 1.4613400250 4.4922360730
Fe2 -0.0076898090 5.8912281540 4.4922383830
Fe2 7.6661845650 1.4903042710 4.4907724000
Fe2 5.1085860530 5.9201980080 4.4907689920
O 1.5876418620 0.0061446290 5.5311746490
O -0.9699511870 4.4360280150 5.5311770370
O 6.6878388300 0.0275069840 5.4972293360
O 4.1302431560 4.4573925660 5.4972277060
O -0.8016266570 1.3480339810 5.4927865090
O -3.3592246400 5.7779222790 5.4927871470
O 4.3070194810 1.3712917610 5.5234470860
O 1.7494276300 5.8011778800 5.5234473970
O 1.7866691600 3.0472196360 5.5138718580
O -0.7709266780 7.4771078630 5.5138730830
O 6.8873023040 3.0640978090 5.5036041720
O 4.3297073080 7.4939855400 5.5036028960
O 3.5425295780 -0.0275138930 12.4449599780
O 0.9849346730 4.4023692630 12.4449598520
O 8.6427386860 -0.0061247470 12.4110699890
O 6.0851421260 4.4237615070 12.4110701570
O -1.7559514520 3.0818416160 12.4494141880
O -4.3135469120 7.5117280380 12.4494138240
O 3.3657478530 3.0585955260 12.4187662170
O 0.8081544520 7.4884809740 12.4187667800
O 0.7854904350 1.3657858200 12.4386307900
O -1.7721043000 5.7956720070 12.4386314070
O 5.8860951440 1.3826649650 12.4282866260
O 3.3284994720 5.8125502800 12.4282864440
O 4.1166614340 1.4645996620 10.1145453140
O 1.5590674520 5.8944851520 10.1145451050
O 9.2269974080 1.4803687950 10.1217680730
O 6.6694017510 5.9102550170 10.1217676140
O 1.7818482420 2.8207026990 10.1174819610
O -0.7757469790 7.2505879530 10.1174825190
O 6.9010841860 2.8305873780 10.1181246180
O 4.3434894840 7.2604730540 10.1181249160
O 1.7741966510 0.1288704280 10.1210857390
O -0.7833973170 4.5587539860 10.1210854260
O 6.8899562970 0.1330665840 10.1120475200
O 4.3323605940 4.5629516570 10.1120471380
O 0.9701331880 1.3601825970 3.2282024340
O -1.5874686030 5.7900769690 3.2282067890
O 6.0424281310 1.4307853840 3.2268102980
O 3.4848329690 5.8606717640 3.2268088460
O 3.4497130460 0.1594407470 3.2299878150
O 0.8921189880 4.5893199730 3.2299897900
O 8.4991414710 0.1178429460 3.2194029720
O 5.9415422800 4.5477245100 3.2194026110
O 3.3132459900 2.9096380620 3.2197995640
O 0.7556552770 7.3395256070 3.2198009610
O 8.3518434290 2.9122553130 3.2310509720
O 5.7942432590 7.3421413850 3.2310463280
O 1.6303686080 2.9990986700 14.7154264290
O -0.9272253740 7.4289841310 14.7154271030
O 6.7026748000 3.0696443590 14.7139669070
O 4.1450783670 7.4995301020 14.7139661290
O -0.8263228630 4.3120244250 14.7228303440
O -3.3839199740 8.7419091050 14.7228297620
O 4.2230749100 4.2704404770 14.7121629510
O 1.6654822570 8.7003239570 14.7121628730
O -0.6790130500 1.5176273280 14.7112304960
O -3.2366092980 5.9475136980 14.7112310180
O 4.3595390350 1.5202210420 14.7223422960
O 1.8019453980 5.9501066020 14.7223415410
O -1.5542259670 2.9495219770 7.8204389860
O -4.1118223300 7.3794095700 7.8204372890
O 3.5560997970 2.9653009210 7.8276209960
O 0.9985058630 7.3951864550 7.8276207880
O 0.7716877980 1.5993129060 7.8240644920
O -1.7859066240 6.0291996150 7.8240663310
O 5.8909212760 1.6091960660 7.8246984280
O 3.3333264010 6.0390821070 7.8246977240
O 0.7828089050 4.2968328780 7.8301175690
O -1.7747868400 8.7267182450 7.8301170030
O 5.8985724020 4.3010382430 7.8211076630
O 3.3409793080 8.7309223000 7.8211058410
O 2.5674925870 1.4703262560 17.0273595790
O 2.5477093370 7.3894410440 0.9148493100
K_POINTS gamma
environ.in
&ENVIRON
!
verbose = 0
environ_thr = 1.d-1
environ_type = 'water'
tolrhopol = 1.d-11
mixrhopol = 0.6
!mixtype = 'pcg'
!
/
Best regards,
Dr. Huu Chuong Nguyën (Bob)
Postdoc Researcher – Group of Prof. Núria López
Institute of Chemical Research of Catalonia (ICIQ)
The Barcelona Institute of Science and Technology
Av. Països Catalans 16 – 43007 Tarragona (Spain)
PB-11 Huu Chuong Nguyën – PERSONAL
hnguyen at iciq.es<mailto:user at iciq.es> - www.iciq.es<http://www.iciq.es/>
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