Dear Liang Xiongyi
There are a few things that should be changed in your input: for
example dft-d3 is not implemented in cp.x., and nr(i)b=16 is a bit on
the strict side (I generally use 20, but you should be sure that your
value is insensitive to further change). However, dt=1 fs is a huge
jump for CPMD and this is possibly the source of your
orthonormalization error. You may try to use dt=1 a.u. for electronic
minimization, and dt=3-6 a.u. for finite temperature runs. If you want
to speed-up electronic minimization, then use pw.x and read the
instructions for cp.x-pw.x interoperability to start a finite
temperature CPMD from a ground state obtained by using pw.x. Remember
also that, AFAIK, cppp.x is currently not usable for QE 6.3. You
should write your own tool to analyze trajectories, as the prefix.pos
output is written in a.u., too.
HTH
Giuseppe
LEUNG Clarence <[email protected]> ha scritto:
Dear QE Users,
When I use the cp.x to perform the thermal stability with dt = 1 fs,
an error occur:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ortho (1):
ortho went bananas
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
And I have try to use short dt, it can works.
The input file is followed:
&CONTROL
etot_conv_thr = 3.5D-6 ,
forc_conv_thr = 4.0D-4 ,
ekin_conv_thr = 1d-4 ,
nstep = 20000 ,
tstress = .false. ,
tprnfor = .false. ,
dt=20.67,
isave = 100,
iprint = 10,
ndr = 51,
ndw = 51,
restart_mode = 'from_scratch',
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 ,
nosym = .true. ,
/
&ELECTRONS
emass = 400
emass_cutoff = 2.50,
electron_dynamics='damp',
electron_damping=0.2,
/
&IONS
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
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.
LIANG Xiongyi
City University of Hong Kong
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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