[QE-users] The Total energy gradually increase in CPMD

[LEUNG Clarence]

Dear QE users,

I used CPMD to study the thermal stability of a 2d materials in 300K.

However, the structure didn't change, the total energy gradually increase all the time as the figure shown.
[cid:ff9380c0-a598-42f9-90d3-2440a271745a]
input file:

&CONTROL
  calculation='cp' ,
  etot_conv_thr = 3.5D-6 ,
  forc_conv_thr = 4.0D-4 ,
  ekin_conv_thr = 5d-4 ,
  nstep = 50000 ,
  tstress = .false. ,
  tprnfor = .false. ,
  dt=2.067,
  isave = 100,
  iprint = 10,
  ndr = 91,
  ndw = 92,
  restart_mode='reset_counters',
  verbosity = 'low' ,
/

&SYSTEM
  ibrav=14,
  celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,
  celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
  nat=63,
  ntyp=2,
  ecutwfc=50,
  ecutrho=400,
  input_dft='PBE',
  vdw_corr = 'DFT-D3' ,
  nr1b = 16 ,
  nr2b = 16 ,
  nr3b = 16 ,
/
&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
  mixing_mode ='local-TF',
  emass = 400
  emass_cutoff = 2.50,
  electron_dynamics='verlet',
/
&IONS
  ion_dynamics='verlet',
  ion_temperature='nose',
  tempw=300,
  fnosep=6.6666,
/

ATOMIC_SPECIES
  C 12.010700d0 C_pbe_v1.2.uspp.F.UPF
  P  30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
P        0.207062953   0.994563394   0.532135751
P        0.042823633   0.994796583   0.465770116
C        0.157559602   0.119473623   0.509211511
C        0.092142096   0.120398444   0.486938482
P        0.453113260   0.016237452   0.533698293
P        0.289980002   0.986689982   0.464529400
C        0.399646081   0.133053286   0.505994952
C        0.335858066   0.117232823   0.482213070
P        0.704320783   0.007706925   0.532982064
P        0.538824580   0.008408401   0.468045855
C        0.654037234   0.132822314   0.511474768
C        0.587848371   0.135094109   0.489114957
P        0.956731588  -0.000006745   0.532145072
P        0.791554157   0.002228032   0.466394516
C        0.907495292   0.125510515   0.509696521
C        0.841931621   0.126642797   0.487430517
P        0.208266817   0.243782922   0.529541853
P        0.043965854   0.246589308   0.464392818
C        0.158728245   0.369838186   0.509463992
C        0.093217169   0.370873210   0.486709312
P        0.424177849   0.286343852   0.516852430
P        0.290089532   0.244400471   0.459582516
C        0.349540011   0.348792825   0.487513040
P        0.705574516   0.255089554   0.532107492
P        0.542012221   0.260506971   0.464249905
C        0.656129286   0.380833823   0.512136142
C        0.590214180   0.381152001   0.490082742
P        0.957108151   0.250073183   0.531244245
P        0.792998637   0.251922321   0.464998669
C        0.907321789   0.375462368   0.510050868
C        0.841746979   0.376334296   0.487596817
P        0.208402877   0.492352243   0.532960869
P        0.043963546   0.496372026   0.465432581
C        0.160144417   0.618157610   0.509696507
C        0.094342113   0.619600026   0.487659242
P        0.471073678   0.513328655   0.548894023
P        0.309129724   0.486227608   0.474070256
C        0.414925399   0.629235003   0.523346545
C        0.350961159   0.616373438   0.499640968
P        0.705395802   0.505478539   0.534378721
P        0.537192856   0.506995560   0.474222102
C        0.656825419   0.631333460   0.511436510
C        0.590845794   0.632466501   0.490389008
P        0.956482750   0.499986748   0.532254831
P        0.791270143   0.501641183   0.466922839
C        0.906923580   0.625196225   0.510129362
C        0.841214140   0.626345388   0.488309739
P        0.207667541   0.743674910   0.533472131
P        0.043998636   0.744658734   0.465730512
C        0.158052412   0.868776604   0.510578825
C        0.092761413   0.869723388   0.488195850
P        0.461194613   0.761061943   0.539728957
P        0.299530254   0.737206731   0.471960596
C        0.407654987   0.881987587   0.515312903
C        0.343486860   0.870097791   0.492007540
P        0.706175574   0.757137135   0.532107627
P        0.539960743   0.756974729   0.469099032
C        0.655720285   0.882343139   0.510585276
C        0.589586421   0.883272199   0.489712695
P        0.956945276   0.749651294   0.531828394
P        0.791991567   0.752132650   0.465926241
C        0.907222485   0.875386768   0.509910655
C        0.841486983   0.876756958   0.488249976

K_POINTS {gamma}


Thanks
Clarence
CIty University of Hong Kong
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