[Pw_forum] vc-md temperature increases
Lily Anh
lily_physics at yahoo.com.sg
Mon Dec 5 10:13:12 CET 2011
Hi all,
I am running a 'vc-md' calculation with PW.X in QE v4.1.1. The system is bcc-Fe supercell of 16 atoms. The target temperature were set to 600 K in the input file while the temperature goes up all the way to more than 1000 K. I tried with a much larger supercell (128 atoms), this problem still happens.
Does anyone know how to fix this?
Many thanks!
Lily
I attached my input file here:
&control
calculation='vc-md',
restart_mode=from_scratch',
prefix='Fe',
pseudo_dir = '/pseudo/',
outdir='/tmp/'
etot_conv_thr = 1d-5,
forc_conv_thr = 1d-4,
tprnfor=.true.,
tstress=.true.,
dt=10.0,
nstep=100000
/
&system
nosym=.t., ibrav = 0, celldm(1) =9.3,nat= 16, nbnd=300,ntyp= 1, ecutwfc=40,ecutrho=400,occupations='smearing', smearing='mp', degauss=0.02
/
&electrons
mixing_mode='TF'
mixing_beta= 0.7
/
&ions
ion_dynamics='beeman'
ion_temperature='rescaling' ! method of temperature control
tempw=600, ! target temperature
tolp=30 ! tolerance for the temperature
/
&cell
cell_dynamics='pr'
press=2000,
/
ATOMIC_SPECIES
Fe 55.847 Fe.pbe-sp-van.UPF
CELL_PARAMETERS {cubic}
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
ATOMIC_POSITIONS {crystal}
Fe 0 0 0
Fe 0.25 0.25 0.25
Fe 0.5 0 0
Fe 0.75 0.25 0.25
Fe 0 0.5 0
Fe 0.25 0.75 0.25
Fe 0.5 0.5 0
Fe 0.75 0.75 0.25
Fe 0 0 0.5
Fe 0.25 0.25 0.75
Fe 0.5 0 0.5
Fe 0.75 0.25 0.75
Fe 0 0.5 0.5
Fe 0.25 0.75 0.75
Fe 0.5 0.5 0.5
Fe 0.75 0.75 0.75
K_POINTS { automatic }
4 4 4 0 0 0
Here is the temperature values during the MD
Ekin = 0.08550401 Ry T = 0.0 K Etot = -3974.76493424
Ekin = 0.08545553 Ry T = 529.1 K Etot = -3974.76491196
Ekin = 0.08523972 Ry T = 528.4 K Etot = -3974.76491592
Ekin = 0.08488325 Ry T = 527.5 K Etot = -3974.76492105
Ekin = 0.08438872 Ry T = 526.2 K Etot = -3974.76492687
Ekin = 0.08375063 Ry T = 524.7 K Etot = -3974.76494262
Ekin = 0.08298072 Ry T = 522.9 K Etot = -3974.76496009
Ekin = 0.08208596 Ry T = 520.8 K Etot = -3974.76497988
Ekin = 0.08108295 Ry T = 518.4 K Etot = -3974.76499060
Ekin = 0.07996422 Ry T = 515.9 K Etot = -3974.76500658
Ekin = 0.07874892 Ry T = 513.0 K Etot = -3974.76501879
Ekin = 0.07744342 Ry T = 510.0 K Etot = -3974.76502953
Ekin = 0.07604792 Ry T = 506.7 K Etot = -3974.76504879
Ekin = 0.07458876 Ry T = 503.3 K Etot = -3974.76506076
Ekin = 0.07307428 Ry T = 499.6 K Etot = -3974.76507026
Ekin = 0.07151519 Ry T = 495.8 K Etot = -3974.76507785
Ekin = 0.06992683 Ry T = 491.9 K Etot = -3974.76508190
Ekin = 0.06831764 Ry T = 487.9 K Etot = -3974.76508757
Ekin = 0.06669444 Ry T = 483.7 K Etot = -3974.76510303
Ekin = 0.06507583 Ry T = 479.5 K Etot = -3974.76512546
Ekin = 0.06348366 Ry T = 475.1 K Etot = -3974.76514805
Ekin = 0.06193603 Ry T = 470.8 K Etot = -3974.76516928
Ekin = 0.06044488 Ry T = 466.4 K Etot = -3974.76519330
Ekin = 0.05903489 Ry T = 462.0 K Etot = -3974.76521261
Ekin = 0.05771662 Ry T = 457.6 K Etot = -3974.76523302
Ekin = 0.05651069 Ry T = 453.3 K Etot = -3974.76525200
Ekin = 0.05543666 Ry T = 449.1 K Etot = -3974.76526613
Ekin = 0.05451365 Ry T = 445.0 K Etot = -3974.76527508
Ekin = 0.05374637 Ry T = 441.0 K Etot = -3974.76528988
Ekin = 0.05315721 Ry T = 437.1 K Etot = -3974.76530747
Ekin = 0.05277633 Ry T = 433.4 K Etot = -3974.76531355
Ekin = 0.05261350 Ry T = 429.9 K Etot = -3974.76531535
Ekin = 0.05268058 Ry T = 426.7 K Etot = -3974.76531828
Ekin = 0.05299435 Ry T = 423.7 K Etot = -3974.76532130
Ekin = 0.05356950 Ry T = 421.0 K Etot = -3974.76532740
Ekin = 0.05441763 Ry T = 418.6 K Etot = -3974.76534001
Ekin = 0.05556545 Ry T = 416.5 K Etot = -3974.76534845
Ekin = 0.05702061 Ry T = 414.8 K Etot = -3974.76535951
Ekin = 0.05880261 Ry T = 413.5 K Etot = -3974.76536810
Ekin = 0.06092253 Ry T = 412.6 K Etot = -3974.76537615
Ekin = 0.06339679 Ry T = 412.1 K Etot = -3974.76538052
Ekin = 0.06622640 Ry T = 412.0 K Etot = -3974.76539202
Ekin = 0.06943072 Ry T = 412.4 K Etot = -3974.76540230
Ekin = 0.07301810 Ry T = 413.4 K Etot = -3974.76541371
Ekin = 0.07700134 Ry T = 414.8 K Etot = -3974.76542210
Ekin = 0.08139225 Ry T = 416.8 K Etot = -3974.76542358
Ekin = 0.08618992 Ry T = 419.3 K Etot = -3974.76542521
Ekin = 0.09139929 Ry T = 422.4 K Etot = -3974.76542710
Ekin = 0.09702375 Ry T = 426.2 K Etot = -3974.76542895
Ekin = 0.10306465 Ry T = 430.5 K Etot = -3974.76543106
Ekin = 0.10952168 Ry T = 435.4 K Etot = -3974.76543338
Ekin = 0.11639279 Ry T = 441.0 K Etot = -3974.76543565
Ekin = 0.12367355 Ry T = 447.3 K Etot = -3974.76543806
Ekin = 0.13135747 Ry T = 454.2 K Etot = -3974.76544066
Ekin = 0.13943498 Ry T = 461.8 K Etot = -3974.76544481
Ekin = 0.14789548 Ry T = 470.0 K Etot = -3974.76545002
Ekin = 0.15672727 Ry T = 478.9 K Etot = -3974.76545493
Ekin = 0.16591506 Ry T = 488.6 K Etot = -3974.76545971
Ekin = 0.17544087 Ry T = 498.9 K Etot = -3974.76546486
Ekin = 0.18528602 Ry T = 509.9 K Etot = -3974.76546866
Ekin = 0.19542620 Ry T = 521.5 K Etot = -3974.76547325
Ekin = 0.20583571 Ry T = 533.9 K Etot = -3974.76547954
Ekin = 0.21647613 Ry T = 546.9 K Etot = -3974.76549741
Ekin = 0.22730110 Ry T = 560.5 K Etot = -3974.76554452
Ekin = 0.23831627 Ry T = 574.8 K Etot = -3974.76558181
Ekin = 0.24947252 Ry T = 589.8 K Etot = -3974.76562279
Ekin = 0.26074557 Ry T = 605.3 K Etot = -3974.76565485
Ekin = 0.27207612 Ry T = 621.4 K Etot = -3974.76569597
Ekin = 0.28344542 Ry T = 638.1 K Etot = -3974.76572250
Ekin = 0.29479651 Ry T = 655.3 K Etot = -3974.76574618
Ekin = 0.30606129 Ry T = 673.0 K Etot = -3974.76579053
Ekin = 0.31721730 Ry T = 691.2 K Etot = -3974.76582817
Ekin = 0.32824936 Ry T = 709.8 K Etot = -3974.76582822
Ekin = 0.33906198 Ry T = 728.8 K Etot = -3974.76583611
Ekin = 0.34961260 Ry T = 748.2 K Etot = -3974.76584414
Ekin = 0.35984903 Ry T = 768.0 K Etot = -3974.76585498
Ekin = 0.36972011 Ry T = 788.0 K Etot = -3974.76587088
Ekin = 0.37917783 Ry T = 808.2 K Etot = -3974.76589051
Ekin = 0.38818195 Ry T = 828.7 K Etot = -3974.76590575
Ekin = 0.39668256 Ry T = 849.3 K Etot = -3974.76591947
Ekin = 0.40463122 Ry T = 870.0 K Etot = -3974.76593441
Ekin = 0.41198588 Ry T = 890.7 K Etot = -3974.76594819
Ekin = 0.41870194 Ry T = 911.5 K Etot = -3974.76596318
Ekin = 0.42474052 Ry T = 932.2 K Etot = -3974.76597798
Ekin = 0.43006276 Ry T = 952.8 K Etot = -3974.76599394
Ekin = 0.43463419 Ry T = 973.2 K Etot = -3974.76601082
Ekin = 0.43842410 Ry T = 993.5 K Etot = -3974.76602797
Ekin = 0.44140452 Ry T = 1013.5 K Etot = -3974.76604568
Ekin = 0.44355191 Ry T = 1033.2 K Etot = -3974.76606390
Ekin = 0.44484735 Ry T = 1052.5 K Etot = -3974.76608252
Ekin = 0.44527696 Ry T = 1071.5 K Etot = -3974.76610132
Ekin = 0.44483203 Ry T = 1089.9 K Etot = -3974.76612027
Ekin = 0.44350967 Ry T = 1108.0 K Etot = -3974.76613930
Ekin = 0.44131301 Ry T = 1125.4 K Etot = -3974.76615836
Ekin = 0.43825157 Ry T = 1142.3 K Etot = -3974.76617740
Ekin = 0.43434138 Ry T = 1158.6 K Etot = -3974.76619636
Ekin = 0.42960510 Ry T = 1174.2 K Etot = -3974.76621514
Ekin = 0.42407189 Ry T = 1189.2 K Etot = -3974.76623361
Ekin = 0.41777725 Ry T = 1203.5 K Etot = -3974.76625163
Ekin = 0.41076253 Ry T = 1217.0 K Etot = -3974.76626910
Ekin = 0.19721000 Ry T = 1221.1 K Etot = -3974.97458774
Ekin = 0.19183941 Ry T = 1204.4 K Etot = -3974.97459002
Ekin = 0.18636543 Ry T = 1187.6 K Etot = -3974.97459773
Ekin = 0.18083022 Ry T = 1170.6 K Etot = -3974.97460510
Ekin = 0.17526808 Ry T = 1153.5 K Etot = -3974.97461296
Ekin = 0.16971356 Ry T = 1136.4 K Etot = -3974.97462467
Ekin = 0.16420699 Ry T = 1119.3 K Etot = -3974.97463108
Ekin = 0.15877522 Ry T = 1102.3 K Etot = -3974.97464047
Ekin = 0.15345494 Ry T = 1085.4 K Etot = -3974.97464581
Ekin = 0.14826952 Ry T = 1068.6 K Etot = -3974.97465340
Ekin = 0.14324982 Ry T = 1052.1 K Etot = -3974.97466117
Ekin = 0.13842282 Ry T = 1035.9 K Etot = -3974.97466503
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