[QE-users] pw.x stuck.
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu May 9 21:22:03 CEST 2019
You are mixing two different ways to indicate cell parameters
///---
EITHER:
+--------------------------------------------------------------------
Variable: celldm(i), i=1,6
Type: REAL
See: ibrav
Description: Crystallographic constants - see the "ibrav" variable.
Specify either these OR
"A","B","C","cosAB","cosBC","cosAC" NOT both.
Only needed values (depending on "ibrav") must
be specified
alat = "celldm"(1) is the lattice parameter "a"
(in BOHR)
If "ibrav"==0, only "celldm"(1) is used if present;
cell vectors are read from card "CELL_PARAMETERS"
+--------------------------------------------------------------------
OR:
+--------------------------------------------------------------------
Variables: A, B, C, cosAB, cosAC, cosBC
Type: REAL
See: ibrav
Description: Traditional crystallographic constants:
a,b,c in ANGSTROM
cosAB = cosine of the angle between axis a
and b (gamma)
cosAC = cosine of the angle between axis a
and c (beta)
cosBC = cosine of the angle between axis b
and c (alpha)
The axis are chosen according to the value of
@ref ibrav.
Specify either these OR @ref celldm but NOT both.
Only needed values (depending on @ref ibrav)
must be specified.
The lattice parameter alat = A (in ANGSTROM ).
If @ref ibrav == 0, only A is used if present, and
cell vectors are read from card @ref CELL_PARAMETERS.
+--------------------------------------------------------------------
\\\---
This might be the cause of the strange behavior, supposing that your
machine has the ~4GB of free RAM to perform the calculation indicated
in the output. However, in the case of a regular hcp supercell you
should not need at all to indicate the cosAB and cosAC values.
HTH
Giuseppe
Quoting "H1 at GMAIL" <hudwahab at gmail.com>:
> Hi Giuseppe
>
> apologies. My input file:
>
> &control
> calculation = 'scf'
> prefix = 'graphene'
> pseudo_dir = '/gscratch/hwahab/DFT-code/psp/'
> outdir = './'
> restart_mode = 'from_scratch'
> etot_conv_thr = 1.d-6
> forc_conv_thr = 1.d-5
> /
> &system
> ibrav = 4
> celldm(1) = 9.84
> celldm(3) = 10
> cosAB = -0.5
> cosAC = 1
> nat = 32
> ntyp = 1
> ecutwfc = 80
> occupations = 'smearing'
> smearing = 'gaussian'
> degauss = 0.1
> vdw_corr='grimme-d2'
> /
>
> &electrons
> diagonalization = 'david'
> diago_thr_init = 1.d-4
> mixing_mode = 'local-TF'
> mixing_beta = 0.7
> conv_thr = 1.d-10
> /
>
> &ions
> /
>
> ATOMIC_SPECIES
> C 12.0107 C.pbe-mt_gipaw.UPF
>
> ATOMIC_POSITIONS crystal
> C 0.16667 0.08333 0.00000
> C 0.41667 0.08333 0.00000
> C 0.66667 0.08333 0.00000
> C 0.91667 0.08333 0.00000
> C 0.08333 0.16667 0.00000
> C 0.33333 0.16667 0.00000
> C 0.58333 0.16667 0.00000
> C 0.83333 0.16667 0.00000
> C 0.16667 0.33333 0.00000
> C 0.41667 0.33333 0.00000
> C 0.66667 0.33333 0.00000
> C 0.91667 0.33333 0.00000
> C 0.08333 0.41667 0.00000
> C 0.33333 0.41667 0.00000
> C 0.58333 0.41667 0.00000
> C 0.83333 0.41667 0.00000
> C 0.16667 0.58333 0.00000
> C 0.41667 0.58333 0.00000
> C 0.66667 0.58333 0.00000
> C 0.91667 0.58333 0.00000
> C 0.08333 0.66667 0.00000
> C 0.33333 0.66667 0.00000
> C 0.58333 0.66667 0.00000
> C 0.83333 0.66667 0.00000
> C 0.16667 0.83333 0.00000
> C 0.41667 0.83333 0.00000
> C 0.66667 0.83333 0.00000
> C 0.91667 0.83333 0.00000
> C 0.08333 0.91667 0.00000
> C 0.33333 0.91667 0.00000
> C 0.58333 0.91667 0.00000
> C 0.83333 0.91667 0.00000
>
>
> K_POINTS automatic
> 8 8 1 0 0 0
>
> And the end snippet of the output:
>
> Estimated max dynamical RAM per process > 3558.76MB
>
> Initial potential from superposition of free atoms
>
> starting charge 111.99996, renormalised to 128.00000
>
> negative rho (up, down): 5.479E-05 0.000E+00
> Starting wfc are 256 randomized atomic wfcs
>
> There is no error outputs, it just gets stuck there..
>
> Hope this makes sense.
>
> Hud Wahab
> University of Wyoming
> 1000 E University Ave
> Laramie WY, 82072
> Email: hwahab at uwyo.edu
> On 5/9/2019 12:50:50 PM, Giuseppe Mattioli
> <giuseppe.mattioli at ism.cnr.it> wrote:
>
> Dear Hud (please sign always with full name and scientific affiliation
> the posts to this forum, we appreciate it)
> It is impossible to help you if you don't post the input of your
> calculation and the relevant part of your output (where does the code
> stop?). Is there any system error like a segfault printed, e.g., in a
> nohup.out file? It is primarily important to look into such kind of
> information, in order to see if the error is reproducible on different
> machines/architectures or by using different compilers/libraries.
> HTH
> Giuseppe
>
> Quoting "H1 at GMAIL" :
>
>> Hello
>> I run on 6.1-serial. My pw.x scf runs ok with small size systems 2
>> atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it
>> run for more than an hour and don't expect that the calculation
>> takes that long.
>>
>> From the troubleshooting in User Guide I see it might be a
>> floating-point error causing endless NaNs - how to handle for such
>> exceptions?
>>
>> As I can't provide the error output, I am not sure what details you
>> need to troubleshoot, but let me know if something is missing
>>
>> Cheers, Hud
>> Dept. Chemical Engineering
>> University of Wyoming
>
>
>
> 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:
>
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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: <giuseppe.mattioli at ism.cnr.it>
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