[QE-users] Ekinc is zero when running CPMD simulation
Jiaming LI 李嘉明
jiaming.li at gtiit.edu.cn
Wed Nov 20 10:54:25 CET 2024
Dear QE users,
I am trying to run cpmd simulation with NPT ensemble to find the final lattice constant of ZrS3 at specific temperature. I am wondering if Ekinc shows zero in evp file, and eigen values are all zero at first 100 iterations being a problem or not.
The input is:
###################################################################################
&control
calculation= 'vc-cp'
prefix= '300'
pseudo_dir= '../'
nstep = 200000
dt = 20.D0
iprint = 100
saverho = .TRUE.
restart_mode = 'from_scratch'
/
&SYSTEM
a = 1.01942e+01
b = 7.23461e+00
c = 2.00000e+01
cosab = -3.08225e-03
cosac = -1.26753e-01
cosbc = 1.95477e-04
ibrav = 14
nat = 32
ntyp = 2
ecutwfc= 80.0
ecutrho= 320.0
input_dft= 'pbe'
vdw_corr= 'Grimme-D2'
/
&electrons
electron_maxstep = 500
conv_thr = 1e-06
electron_dynamics = 'cg'
emass = 400.D0
emass_cutoff = 3.D0
/
&ions
ion_dynamics = 'verlet',
ion_temperature = 'nose'
fnosep = 6.D0
tempw = 300
/
&cell
cell_dynamics= 'pr'
cell_dofree= '2Dxy'
press = 0.001
/
ATOMIC_SPECIES
Zr 91.22400 Zr_ONCV_PBE-1.2.upf
S 32.06600 S_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS {angstrom}
Zr 0.642320 0.919656 5.802935
Zr 0.631170 4.536946 5.802935
Zr 5.739425 0.919656 5.802935
Zr 5.728275 4.536946 5.802935
Zr 3.251654 2.707991 3.145483
Zr 3.240504 6.325280 3.145483
Zr 8.348759 2.707991 3.145483
Zr 8.337609 6.325280 3.145483
S 3.167220 0.988938 4.906504
S 3.156070 4.606228 4.906504
S 8.264325 0.988938 4.906504
S 8.253175 4.606228 4.906504
S 0.712834 2.909611 3.950696
S 0.701684 6.526901 3.950696
S 5.809939 2.909611 3.950696
S 5.798789 6.526901 3.950696
S 2.347000 0.882416 1.538609
S 2.335851 4.499706 1.538609
S 7.444105 0.882416 1.538609
S 7.432956 4.499706 1.538609
S 1.726982 2.611313 7.291868
S 1.715832 6.228603 7.291868
S 6.824087 2.611313 7.291868
S 6.812937 6.228603 7.291868
S 4.389913 0.811184 1.393192
S 4.378764 4.428474 1.393192
S 9.487018 0.811184 1.393192
S 9.475869 4.428474 1.393192
S -0.348116 2.608655 7.527313
S -0.359266 6.225945 7.527313
S 4.748989 2.608655 7.527313
S 4.737839 6.225945 7.527313
The evp file:
# nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW
100 4.837769E-02 0.000000E+00 2.951422E+03 3.436941E+02 -626.40209263 -18.56732187 -626.34984874 -626.37459988 1.033521E+04 -0.02214
200 9.675537E-02 0.000000E+00 6.723219E+02 3.693105E+02 -626.37151330 -35.54672732 -626.31537554 -626.36051078 1.094949E+04 -0.70109
The eig file:
STEP: 100 0.05
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
STEP: 200 0.10
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
The output file is attached.
Best regards,
Jiaming Li
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241120/48c20141/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 300.out
Type: application/octet-stream
Size: 29100 bytes
Desc: 300.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20241120/48c20141/attachment.obj>
More information about the users
mailing list