[QE-users] problems computing cholesky
Jibiao Li
jibiaoli at foxmail.com
Mon Apr 5 10:59:13 CEST 2021
please lower the values of the number of cpu and ecut
---Original---
From: "Riemann Derakhshan"<riemann.derakhshan at gmail.com>
Date: Mon, Apr 5, 2021 16:05 PM
To: "users"<users at lists.quantum-espresso.org>;
Subject: [QE-users] problems computing cholesky
Dear PWSCF Community,
Hope you are fine.
Through the vc-relax calculations for the Pb slab, after some iterations I'm getting the below error:
Error in routine cdiaghg (95):
problems computing cholesky
I will highly appreciate it if you share your ideas with me about what causes this error and how it can be fixed.
Herewith I've attached my input file and relevant part of the output file for your consideration.
Regards,
Vahid
================ INPUT ==================================================
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './' ,
pseudo_dir = '${HOME}/Pseudo' ,
prefix = 'Pb' ,
disk_io = 'low' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 9.5770828664d0,
nat = 10,
ntyp = 1,
ecutwfc = 350 ,
occupations = 'smearing' ,
degauss = 0.005d0 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
conv_thr = 1d-06 ,
mixing_beta = 0.3d0 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
cell_dofree = 'xyz' ,
/
CELL_PARAMETERS alat
0.707106781 -0.707106781 0.000000000
0.707106781 0.707106781 0.000000000
0.000000000 0.000000000 8.419525238
ATOMIC_SPECIES
Pb 207.20000 Pb_PBE.upf
ATOMIC_POSITIONS crystal
Pb 0.000000000 0.000000000 0.410921343
Pb 0.500000000 0.500000000 0.410921343
Pb 0.500000000 -0.000000000 0.470307114
Pb 1.000000000 0.500000000 0.470307114
Pb 0.000000000 0.000000000 0.529692886
Pb 0.500000000 0.500000000 0.529692886
Pb 0.500000000 0.000000000 0.589078657
Pb 0.000000000 0.500000000 0.589078657
Pb 0.000000000 0.000000000 0.648464428
Pb 0.500000000 0.500000000 0.648464428
K_POINTS automatic
12 12 1 0 0 0
================ OUTPUT =================================================
Total force = 0.030286 Total SCF correction = 0.001308
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.93
-0.00004600 0.00000000 0.00000000 -6.77 0.00 0.00
-0.00000000 -0.00004600 0.00000000 -0.00 -6.77 0.00
0.00000000 0.00000000 -0.00002896 0.00 0.00 -4.26
kinetic stress (kbar) 9163.73 -0.00 0.00
-0.00 9163.73 0.00
0.00 0.00 9164.69
local stress (kbar)-359922.74 -0.00 -0.00
-0.00-359922.74 0.00
-0.00 0.00 362267.51
nonloc. stress (kbar) -4413.05 0.00 0.00
0.00 -4413.05 0.00
0.00 0.00 -4416.09
hartree stress (kbar) 181406.68 0.00 0.00
0.00 181406.68 -0.00
0.00 -0.00-177773.50
exc-cor stress (kbar) 3339.47 0.00 -0.00
0.00 3339.47 -0.00
-0.00 -0.00 3338.34
corecor stress (kbar) -4931.22 -0.00 0.00
-0.00 -4931.22 0.00
0.00 0.00 -4931.14
ewald stress (kbar) 175350.37 -0.00 0.00
-0.00 175350.37 0.00
0.00 0.00-187654.08
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
london stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
DFT-D3 stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
XDM stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
dft-nl stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
TS-vdW stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -1404.1369323220 Ry
enthalpy new = -1404.1396592796 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0345760219 bohr
new conv_thr = 0.0000001090 Ry
new unit-cell volume = 7321.96851 a.u.^3 ( 1085.00378 Ang^3 )
density = 3.17108 g/cm^3
CELL_PARAMETERS (alat= 9.57708287)
0.702858310 -0.707106781 0.000000000
0.707106781 0.702858310 0.000000000
0.000000000 0.000000000 8.385663933
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 0.0000000000 0.4116796836
Pb 0.5000000000 0.5000000000 0.4116796677
Pb 0.5000000000 -0.0000000000 0.4695686463
Pb 1.0000000000 0.5000000000 0.4695686463
Pb 0.0000000000 0.0000000000 0.5296894606
Pb 0.5000000000 0.5000000000 0.5296894615
Pb 0.5000000000 -0.0000000000 0.5898160423
Pb 0.0000000000 0.5000000000 0.5898160423
Pb 0.0000000000 0.0000000000 0.6477105834
Pb 0.5000000000 0.5000000000 0.6477106219
Writing output data file ./Pb.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.239E-06 0.000E+00
extrapolated charge 139.33910, renormalised to 140.00000
total cpu time spent up to now is 5450.5 secs
Self-consistent Calculation
iteration # 1 ecut= 350.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 12.0
negative rho (up, down): 2.981E-06 0.000E+00
total cpu time spent up to now is 5718.7 secs
total energy = -1399.22364359 Ry
Harris-Foulkes estimate = -1491.08426468 Ry
estimated scf accuracy < 8.73203731 Ry
iteration # 2 ecut= 350.00 Ry beta= 0.30
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (95):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (95):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (95):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
--
Dr. Vahid Derakhshan Maman
Postdoctoral Research Associate
Utrecht University, Debye Institute for Nanomaterials Science
Heidelberglaan 83584 CS Utrecht
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