[QE-users] Stability issue in vc-relax for two different pseudo-potentials
Manoar Hossain
manoarphy at niser.ac.in
Wed May 12 08:46:47 CEST 2021
Dear experts,
I am trying to do vc-relax for my 2D systems made of C, B and N. Two
different pseudo potentials gave me totally two different results, NORMCONS
LDA gave me unstable structure but ULTRASOFT LDA gave me otherwise.
Then I took the known 2D boron-nitride system to investigate further and
again I got two different outcomes (which I attached below).
Am I doing something wrong? or am I missing something?
If not then which one I should believe out of the twos.
Your help will be much appreciated.
Thanks in advance,
Regards,
--
Manoar Hossain
Research Scholar
School of Physical Sciences
National Institute of Science Education and Research (NISER)
Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA
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----------------------------------------------------------------------
INPUT:
----------------------------------------------------------------------
&CONTROL
prefix = 'bn5x5'
calculation = 'vc-relax'
title = 'vc-relax_calculation'
restart_mode = 'from_scratch'
pseudo_dir = '/home/mhossain/pseudo_potential/'
outdir = './tmp'
verbosity = 'high'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0D-6
forc_conv_thr = 1.0D-5
nstep = 900
wf_collect = .true.
/
&SYSTEM
ibrav = 0
nat = 50
ntyp = 2
ecutwfc = 50.0
ecutrho = 200.0
occupations = 'smearing'
degauss = 0.002
/
&ELECTRONS
conv_thr = 1.D-8
mixing_beta = 0.3D0
diagonalization = 'cg'
/
&IONS
/
&CELL
cell_dofree = '2Dxy'
/
ATOMIC_SPECIES
B 10.8110 B.pz-vbc.UPF
N 14.0067 N.pz-vbc.UPF
K_POINTS {automatic}
6 6 1 0 0 0
CELL_PARAMETERS {angstrom}
10.776594 6.221869 0.000000
10.776594 -6.221869 0.000000
0.000000 0.000000 11.000000
ATOMIC_POSITIONS {angstrom}
B 1.43687916 1.12152101E-07 5.38600159
N 2.87375832 1.12152101E-07 5.48600197
B 3.59219837 1.24437380 5.48600197
N 5.02907658 1.24437380 5.58600235
B 5.74751663 2.48874760 5.48600197
N 7.18439674 2.48874760 5.48600197
B 7.90283394 3.73312163 5.48600197
N 9.33971596 3.73312163 5.38600159
B 10.0581532 4.97749519 5.48600197
N 11.4950314 4.97749519 5.58600235
B 3.59219837 -1.24437380 5.48600197
N 5.02907658 -1.24437380 5.48600197
B 5.74751663 1.12152101E-07 5.38600159
N 7.18439674 1.12152101E-07 5.58600235
B 7.90283394 1.24437380 5.48600197
N 9.33971596 1.24437380 5.48600197
B 10.0581532 2.48874760 5.48600197
N 11.4950314 2.48874760 5.58600235
B 12.2134724 3.73312163 5.48600197
N 13.6503506 3.73312163 5.38600159
B 5.74751663 -2.48874760 5.58600235
N 7.18439674 -2.48874760 5.48600197
B 7.90283394 -1.24437380 5.48600197
N 9.33971596 -1.24437380 5.58600235
B 10.0581532 1.12152101E-07 5.48600197
N 11.4950314 1.12152101E-07 5.38600159
B 12.2134724 1.24437380 5.58600235
N 13.6503506 1.24437380 5.38600159
B 14.3687916 2.48874760 5.48600197
N 15.8056698 2.48874760 5.58600235
B 7.90283394 -3.73312163 5.48600197
N 9.33971596 -3.73312163 5.48600197
B 10.0581532 -2.48874760 5.58600235
N 11.4950314 -2.48874760 5.48600197
B 12.2134724 -1.24437380 5.48600197
N 13.6503506 -1.24437380 5.58600235
B 14.3687916 1.12152101E-07 5.48600197
N 15.8056698 1.12152101E-07 5.48600197
B 16.5241127 1.24437380 5.48600197
N 17.9609909 1.24437380 5.48600197
B 10.0581532 -4.97749519 5.48600197
N 11.4950314 -4.97749519 5.58600235
B 12.2134724 -3.73312163 5.48600197
N 13.6503506 -3.73312163 5.48600197
B 14.3687916 -2.48874760 5.58600235
N 15.8056698 -2.48874760 5.48600197
B 16.5241127 -1.24437380 5.58600235
N 17.9609909 -1.24437380 5.38600159
B 18.6794281 1.12152101E-07 5.48600197
N 20.1163101 1.12152101E-07 5.58600235
----------------------------------------------------------------------
OUTPUT:
----------------------------------------------------------------------
Begin final coordinates
new unit-cell volume = 7664.85213 a.u.^3 ( 1135.81390 Ang^3 )
density = 0.90708 g/cm^3
CELL_PARAMETERS (angstrom)
10.442020917 6.021295880 0.000000000
9.500163008 -4.410306891 0.000000000
0.000000000 0.000000000 11.000000000
ATOMIC_POSITIONS (angstrom)
B 1.2567126289 0.2335600546 4.7681718106
N 2.5660987721 0.3759260211 4.2672758261
B 3.3451201276 1.4377954998 4.7684766783
N 4.6543180800 1.5803917048 4.2671749294
B 5.4336780675 2.6418948586 4.7687381379
N 6.7428872894 2.7845347029 4.2673591084
B 7.5220340655 3.8462572618 4.7686357844
N 8.8312441054 3.9886274619 4.2672566715
B 9.6103115573 5.0506532608 4.7680504968
N 10.9196795639 5.1929531062 4.2670266094
B 3.2748325243 -0.8531042412 4.1802964433
N 4.6753199528 -0.8686899363 4.3408435755
B 5.3630777888 0.3513451800 4.1805998703
N 6.7635208781 0.3356243453 4.3411785721
B 7.4515635381 1.5554751391 4.1804517244
N 8.8520659312 1.5395476533 4.3403479264
B 9.5399814099 2.7596039237 4.1800442285
N 10.9405361877 2.7438699752 4.3400745935
B 11.6284227621 3.9639085622 4.1799970214
N 13.0289136825 3.9481241295 4.3401984643
B 5.1404340188 -1.6755299279 5.4110901035
N 6.3990918603 -1.4455456708 5.9998720598
B 7.2285535609 -0.4709665886 5.4116501543
N 8.4877369424 -0.2413738224 5.9994486230
B 9.3172256137 0.7328534526 5.4107145848
N 10.5764176162 0.9622957563 5.9984799749
B 11.4058416497 1.9367949529 5.4101131189
N 12.6649805849 2.1661677626 5.9980304469
B 13.4943215189 3.1409537427 5.4101086831
N 14.7532433855 3.3705474689 5.9984632011
B 6.9820319847 -2.4563731942 6.8066452818
N 8.3707867233 -2.4517097200 7.0585343908
B 9.0704700883 -1.2521020408 6.8064567603
N 10.4591628720 -1.2474708012 7.0585008334
B 11.1590075203 -0.0480811479 6.8060136056
N 12.5476306814 -0.0433676281 7.0585004548
B 13.2474698471 1.1560021077 6.8059022493
N 14.6360625804 1.1608111687 7.0586730233
B 15.3357944059 2.3602726933 6.8061142212
N 16.7244403360 2.3652922946 7.0586321312
B 8.9824895798 -3.5125907302 6.3309414921
N 10.2942236794 -3.3744060189 5.8372140866
B 11.0709936912 -2.3086292419 6.3313909813
N 12.3827705221 -2.1705001576 5.8378114151
B 13.1596441696 -1.1046992263 6.3318423609
N 14.4715584334 -0.9668002716 5.8384681925
B 15.2481184037 0.0994813356 6.3320239880
N 16.5597300638 0.2379627825 5.8380001542
B 17.3363014442 1.3042846842 6.3313437322
N 18.6477193473 1.4428508790 5.8369223827
End final coordinates
-------------- next part --------------
----------------------------------------------------------------------
INPUT
----------------------------------------------------------------------
&CONTROL
prefix = 'bn5x5'
calculation = 'vc-relax'
title = 'vc-relax_calculation'
restart_mode = 'from_scratch'
pseudo_dir = '/home/mhossain/pseudo_potential/'
outdir = './tmp'
verbosity = 'high'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0D-6
forc_conv_thr = 1.0D-5
nstep = 900
wf_collect = .true.
/
&SYSTEM
ibrav = 0
nat = 50
ntyp = 2
ecutwfc = 50.0
ecutrho = 400.0
occupations = 'smearing'
degauss = 0.002
/
&ELECTRONS
conv_thr = 1.D-8
mixing_beta = 0.1D0
diagonalization = 'cg'
/
&IONS
/
&CELL
cell_dofree = '2Dxy'
/
ATOMIC_SPECIES
B 10.8110 B.pz-n-rrkjus_psl.0.1.UPF
N 14.0067 N.pz-n-rrkjus_psl.0.1.UPF
K_POINTS {automatic}
6 6 1 0 0 0
CELL_PARAMETERS {angstrom}
10.775810000 6.221410000 0.000000000
10.775810000 -6.221410000 0.000000000
0.000000000 0.000000000 11.000000000
ATOMIC_POSITIONS {angstrom}
B 1.4367861559 -0.0001216996 5.4972165773
N 2.8735300736 -0.0001539411 5.4983098688
B 3.5919269794 1.2441554309 5.5014177296
N 5.0286609776 1.2441694106 5.5003051090
B 5.7470144279 2.4885570383 5.4992979728
N 7.1837748697 2.4885743668 5.4952164430
B 7.9022852618 3.7328348839 5.4937568113
N 9.3390602401 3.7328282737 5.4910149204
B 10.0573311183 4.9771469810 5.4931171322
N 11.4940544584 4.9770795209 5.4914226164
B 3.5919219676 -1.2444996450 5.4967536888
N 5.0287004702 -1.2444419325 5.5001411452
B 5.7470963562 -0.0002255097 5.5007575049
N 7.1839435263 -0.0000780164 5.5016166021
B 7.9022392798 1.2442800414 5.4979459247
N 9.3390193023 1.2442900733 5.4972916759
B 10.0574627400 2.4885325288 5.4917453341
N 11.4941818871 2.4885094230 5.4898466479
B 12.2124506398 3.7327869962 5.4912978067
N 13.6491756333 3.7327755244 5.4934006154
B 5.7471597764 -2.4887299479 5.5010312491
N 7.1839917079 -2.4885717031 5.5053740427
B 7.9024113878 -1.2443022743 5.5045226849
N 9.3391913674 -1.2442186885 5.5076929983
B 10.0575342723 0.0001218394 5.5031697142
N 11.4942012683 0.0001511885 5.5034628697
B 12.2126321966 1.2444018521 5.4959523163
N 13.6493867751 1.2443334840 5.4969228375
B 14.3676658171 2.4885546663 5.4957955268
N 15.8044522235 2.4885713025 5.4985449184
B 7.9024379595 -3.7328128912 5.5059918681
N 9.3391962837 -3.7327826072 5.5087941635
B 10.0576233659 -2.4884663401 5.5106270928
N 11.4943657192 -2.4884302421 5.5105619979
B 12.2125855156 -1.2440628536 5.5075275697
N 13.6492897969 -1.2441423293 5.5032439955
B 14.3677370956 0.0001009373 5.4993720220
N 15.8044942197 0.0000216584 5.4995334680
B 16.5228813617 1.2443009749 5.5009406026
N 17.9596728740 1.2443822316 5.5022497549
B 10.0575114438 -4.9771150824 5.5033160365
N 11.4942789617 -4.9771339761 5.5044525664
B 12.2126494637 -3.7328147363 5.5076362568
N 13.6493863550 -3.7328851604 5.5054266203
B 14.3676006840 -2.4884061785 5.5033046093
N 15.8043760865 -2.4885599665 5.5003200183
B 16.5228629268 -1.2442831299 5.4987691638
N 17.9597124792 -1.2442491052 5.4965069251
B 18.6780213632 0.0000733819 5.4990562544
N 20.1148290960 0.0000705882 5.4981288900
----------------------------------------------------------------------
OUTPUT
----------------------------------------------------------------------
Begin final coordinates
new unit-cell volume = 9953.60596 a.u.^3 ( 1474.97223 Ang^3 )
density = 0.69850 g/cm^3
CELL_PARAMETERS (angstrom)
10.776084968 6.221572523 0.000000000
10.776084806 -6.221572242 0.000000000
0.000000000 0.000000000 11.000000000
ATOMIC_POSITIONS (angstrom)
B 1.4368243426 0.0000176848 5.4995216472
N 2.8736320591 0.0000188746 5.4991298136
B 3.5920396512 1.2443459687 5.5004738880
N 5.0288581113 1.2443416620 5.4999032964
B 5.7472658564 2.4886457644 5.4996284930
N 7.1840912314 2.4886424811 5.4983875989
B 7.9024916247 3.7329432016 5.4973135848
N 9.3393082016 3.7329414559 5.4966408511
B 10.0577049429 4.9772567126 5.4977694206
N 11.4945155678 4.9772593867 5.4979758576
B 3.5920376291 -1.2442733144 5.4979536841
N 5.0288433638 -1.2442949248 5.4991017655
B 5.7472517381 0.0000434061 5.5000559221
N 7.1840601570 0.0000162639 5.5012454630
B 7.9024786159 1.2443215239 5.4994132939
N 9.3392979303 1.2443124466 5.4986628318
B 10.0577028956 2.4886174054 5.4974373865
N 11.4945244867 2.4886235693 5.4976088681
B 12.2129165774 3.7329488598 5.4972229035
N 13.6497327402 3.7329511379 5.4967947627
B 5.7472344997 -2.4886000177 5.5005282295
N 7.1840334213 -2.4886280578 5.5031223385
B 7.9024424265 -1.2443037720 5.5027911033
N 9.3392579165 -1.2443253813 5.5029186265
B 10.0576706118 -0.0000202589 5.5003944937
N 11.4944987150 -0.0000168471 5.4998070731
B 12.2129020898 1.2442911981 5.4986767011
N 13.6497182929 1.2443089744 5.4990089490
B 14.3681194076 2.4886358372 5.4981057683
N 15.8049207986 2.4886344565 5.4994268334
B 7.9024325775 -3.7329420519 5.5025916117
N 9.3392472694 -3.7329599178 5.5033094924
B 10.0576496555 -2.4886401305 5.5032727965
N 11.4944637815 -2.4886414222 5.5027912526
B 12.2128900672 -1.2443401340 5.5018531257
N 13.6497026694 -1.2443137395 5.5025102619
B 14.3681176923 -0.0000215551 5.5006855836
N 15.8049281618 0.0000015328 5.4999946192
B 16.5233255052 1.2443130803 5.4999303092
N 17.9601346366 1.2443062101 5.5005232133
B 10.0576690985 -4.9772613474 5.5015012009
N 11.4944733661 -4.9772580255 5.5015322540
B 12.2128945806 -3.7329449989 5.5024371747
N 13.6496989647 -3.7329275948 5.5022283848
B 14.3681260069 -2.4886378114 5.5021330514
N 15.8049446533 -2.4886134185 5.5004726202
B 16.5233455615 -1.2443216084 5.4993781464
N 17.9601630033 -1.2443157126 5.4976809510
B 18.6785530401 -0.0000037707 5.4989932834
N 20.1153643645 -0.0000096277 5.4992603789
End final coordinates
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