[QE-users] MD in pw.x
LEUNG Clarence
liangxy123 at hotmail.com
Thu Jul 15 14:58:25 CEST 2021
Dear QE users,
I want to try a MD simulation in pw.x (Born Oppenheimer) for a 2d material. And I have learned from a QE tutorial video (https://www.youtube.com/watch?v=jhhi7xbq3Jc).
However, I found that my calculation can not converge after 100 iterations, the estimated scf accuracy is very large, more than 50 Ry. I am very apricated giving me some suggestions. My input file is as follows:
&CONTROL
calculation='md',
prefix='md',
restart_mode='from_scratch',
dt= 20 ,
nstep = 5000 ,
/
&SYSTEM
ibrav=14,
celldm(1)=24.5341253026d0, celldm(2)=1.8996834298d0, celldm(3)=1.5404878725d0,
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.1486569005d0,
nat=116,
ntyp=3,
ecutwfc=60,
ecutrho=600,
input_dft='PBE',
nosym=.true. ,
/
&ELECTRONS
conv_thr=1d-07,
/
&IONS
pot_extrapolation='second-order'
wfc_extrapolation='second-order'
ion_temperature='initial'
tempw=300
/
&cell
/
ATOMIC_SPECIES
C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF
N 14.006700d0 N.pbe-n-kjpaw_psl.1.0.0.UPF
V 50.941500d0 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.1188745949 0.1669659460 0.5019107827
C 0.1188435877 0.6669756299 0.5016529024
C 0.3879810193 0.0846467015 0.4893013629
C 0.3879558605 0.5846470766 0.4892226985
C 0.3946566800 0.1820103746 0.5003566534
C 0.3946283036 0.6820234187 0.5002495164
C 0.1174185048 0.0674605306 0.4866290610
C 0.1173941780 0.5674602383 0.4864865228
C 0.0604385514 0.1215265607 0.4913642930
C 0.0604135665 0.6215362814 0.4911113692
C 0.4490306881 0.1292217386 0.4910145411
C 0.4490004089 0.6292253300 0.4909693678
C 0.0581440450 0.2198715525 0.5043511107
C 0.0581163795 0.7198803737 0.5041573637
C 0.4456182873 0.0329239254 0.4851560388
C 0.4455982047 0.5329235890 0.4850434513
C 0.2754884573 0.0981899671 0.4923488698
C 0.2754610299 0.5981942911 0.4922465091
C 0.2299747271 0.1531834988 0.5047864781
C 0.2299364273 0.6532060806 0.5045659764
N 0.2927314167 0.1930698478 0.5177990106
N 0.2926640422 0.6931037135 0.5175907242
N 0.2196935127 0.0566294939 0.4845878345
N 0.2196761104 0.5566184271 0.4845942783
N 0.0566635969 0.0244809920 0.4843710601
N 0.0566417121 0.5244851187 0.4842305023
N 0.4498948980 0.2258484364 0.4956450476
N 0.4498738810 0.7258638766 0.4955470864
C 0.1143808163 0.4157578100 0.4945143485
C 0.1143792516 0.9157480408 0.4946361228
C 0.3828377366 0.3354229963 0.5068224311
C 0.3828265758 0.8354243853 0.5068436485
C 0.3855183391 0.4331287053 0.4894509878
C 0.3855084937 0.9331365503 0.4895556146
C 0.1078695130 0.3184129415 0.5187884160
C 0.1078686324 0.8183895032 0.5188679378
C 0.0544677824 0.3705211711 0.5025701034
C 0.0544805395 0.8705014205 0.5026485996
C 0.4426763487 0.3790922442 0.4979893919
C 0.4426648398 0.8790935075 0.4980084955
C 0.0567113368 0.4673666876 0.4871864159
C 0.0567284187 0.9673573160 0.4873034876
C 0.4355777089 0.2810813642 0.5291580719
C 0.4355914709 0.7810790109 0.5291209803
C 0.2727067710 0.3489897326 0.5084524272
C 0.2726984076 0.8489846706 0.5085578614
C 0.2263450434 0.4034574059 0.4948168004
C 0.2263389068 0.9034531846 0.4949504670
N 0.2835046193 0.4441899150 0.4854685257
N 0.2834853189 0.9441985461 0.4856511951
N 0.2127730758 0.3095055223 0.5286363468
N 0.2127688713 0.8095035076 0.5287768028
N 0.0518690294 0.2744390979 0.5296884517
N 0.0518658841 0.7744001586 0.5296489876
N 0.4460508525 0.4759752041 0.4865358517
N 0.4460527595 0.9759785926 0.4866752271
C 0.6188510779 0.1669646934 0.5016143332
C 0.6188159326 0.6669706238 0.5015522682
C 0.8879592880 0.0846193372 0.4896620577
C 0.8879406266 0.5846334832 0.4896227069
C 0.8946226929 0.1819711567 0.5008997970
C 0.8946014253 0.6819908866 0.5007303265
C 0.6174145567 0.0674591458 0.4862548302
C 0.6173989302 0.5674626621 0.4861964897
C 0.5604569275 0.1215381659 0.4908587846
C 0.5604251503 0.6215385543 0.4908162241
C 0.9490218586 0.1291864947 0.4915906390
C 0.9489940595 0.6292030473 0.4914204246
C 0.5581602941 0.2198718277 0.5040222223
C 0.5581344758 0.7198798417 0.5039248954
C 0.9456217609 0.0329127540 0.4854998850
C 0.9455999940 0.5329233898 0.4854509750
C 0.7754601103 0.0981636780 0.4924503125
C 0.7754328932 0.5981806855 0.4924360797
C 0.7299137833 0.1531583136 0.5048536151
C 0.7298782089 0.6531783181 0.5047976999
N 0.7926168132 0.1930211409 0.5181611096
N 0.7926090565 0.6930441089 0.5180432387
N 0.7197060374 0.0566095421 0.4844691765
N 0.7196856065 0.5566258783 0.4844331060
N 0.5566604445 0.0244813977 0.4838826718
N 0.5566466033 0.5244831974 0.4837739603
N 0.9498606926 0.2258073606 0.4961404924
N 0.9498299640 0.7258289730 0.4959614683
C 0.6143621162 0.4157565811 0.4944619069
C 0.6143749635 0.9157516246 0.4944796507
C 0.8828322255 0.3354327584 0.5069767688
C 0.8828425099 0.8354276909 0.5069574744
C 0.8855066524 0.4331391792 0.4896079081
C 0.8855338195 0.9331218417 0.4895426479
C 0.6078434493 0.3183949326 0.5187686341
C 0.6078401723 0.8183919437 0.5187449109
C 0.5544602674 0.3705132265 0.5025379688
C 0.5544514494 0.8705117722 0.5025405283
C 0.9426746750 0.3791022301 0.4980902646
C 0.9426961188 0.8790873131 0.4980777910
C 0.5567136020 0.4673619380 0.4869742419
C 0.5567205298 0.9673607528 0.4870876990
C 0.9355948349 0.2811298063 0.5294181506
C 0.9355806317 0.7811063182 0.5293736180
C 0.7726876673 0.3489873001 0.5085721983
C 0.7727005685 0.8489864049 0.5085413113
C 0.7263297736 0.4034544611 0.4949111441
C 0.7263477455 0.9034424025 0.4948309547
N 0.7834871931 0.4441976253 0.4856411276
N 0.7835213377 0.9441736390 0.4854913207
N 0.7127422293 0.3094802731 0.5286822758
N 0.7127393604 0.8094936924 0.5286782911
N 0.5518496227 0.2743943704 0.5295277155
N 0.5518558981 0.7743858420 0.5294787845
N 0.9460483737 0.4759782428 0.4867439460
N 0.9460674120 0.9759678143 0.4867643065
V 0.2963109073 0.2535870665 0.5835508506
V 0.2964807496 0.7535181708 0.5834838693
V 0.7962307587 0.7536180279 0.5836978239
V 0.7961515159 0.2536333621 0.5837992342
K_POINTS {automatic}
1 1 1 0 0 0
Thanks!
Best regards,
LIANG Xiongyi
Postdoctoral Fellow
City University of Hong Kong
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