<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE Members,</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up:</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
=----------------------------<wbr>----------------=<br>
SOLVE THE LINEAR SYSTEM<br>
=-----------------------------<wbr>---------------=<br>
<br>
atom # 1 q point # 1 iter # 1<br>
<br>
Pert. # 1: Fermi energy shift (Ry) = 9.3031E-01 -2.3327E-11<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
Message from routine scale_sym_ops:<br>
found rotation not compatible with FFT grid<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
Error in routine scale_sym_ops (8):<br>
incompatible FFT grid<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have already checked with an example of the LiCoO2 system and it worked, without any error problem.</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I attach the input files, and appreciate any help regarding this issue:</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&CONTROL<br>
calculation = 'scf'<br>
etot_conv_thr = 9.0000000000d-05<br>
forc_conv_thr = 1.0000000000d-04<br>
outdir = './tmp'<br>
prefix = 'I_42m'<br>
pseudo_dir = '/mnt/beegfs/users/mqueiros/<wbr>workdir/praseodymium'<br>
tprnfor = .true.<br>
tstress = .true.<br>
!verbosity = 'high'<br>
/<br>
&SYSTEM<br>
degauss = 0.001<br>
ecutwfc = 130<br>
ecutrho = 780<br>
ibrav = 0<br>
nat = 9<br>
nosym = .false.<br>
nspin = 2<br>
ntyp = 3<br>
occupations = 'smearing'<br>
smearing = 'mp'<br>
!starting_magnetization(2) = 1.0000000000d-01<br>
starting_magnetization(1) = 5.3846153846d-01<br>
!starting_magnetization(3) = 1.0000000000d-01<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.8000000000d-12<br>
electron_maxstep = 500<br>
mixing_beta = 0.4<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs'<br>
! !ion_dynamics='damp'<br>
/<br>
&CELL<br>
!cell_dynamics='damp-w'<br>
cell_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.<wbr>UPF<br>
O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
S 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Pr 0.3263631214 0.3263631214 0.6527262428<br>
Pr 0.6736368786 0.6736368786 0.3472737572<br>
O 0.1444875385 0.7361229855 0.8806105240<br>
O 0.7361229855 0.1444875385 0.8806105240<br>
O 0.8555124615 0.8555124615 0.1193894760<br>
O 0.2638770145 0.2638770145 0.1193894760<br>
O 0.7500000000 0.2500000000 0.5000000000<br>
O 0.2500000000 0.7500000000 0.5000000000<br>
S 0.0000000000 0.0000000000 0.0000000000<br>
K_POINTS automatic<br>
8 8 6 0 0 0<br>
<br>
CELL_PARAMETERS (angstrom)<br>
4.167827013 -0.000000000 0.000000000<br>
-0.000000000 4.167827013 0.000000000<br>
-2.083913507 -2.083913507 7.361906677<br>
HUBBARD (ortho-atomic)<br>
U Pr-4f 1.d-8</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&inputhp<br>
prefix = 'I_42m'<br>
outdir = './tmp/'<br>
iverbosity = 1<br>
nq1 = 2, nq2 = 2, nq3 = 1<br>
conv_thr_chi = 1.0d-3<br>
dist_thr = 5.D-3<br>
alpha_mix(1)=0.1<br>
/</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have already tried to define the values of nr1, nr2, nr3 since I read from past forum notices about problems regarding the dense FFT grids; however it did not solve the problem. I even attempted to change the pseudopotentials, also without successfull outcomes.</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I would kindly appreciate any assistance regarding this matter.</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Best regards, </div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Francisca Queirós</div>
<div style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Department of Physics and Astronomy</div>
<div class="elementToProof" style="margin-top: 1em; margin-bottom: 1em; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Faculty of Science, University of Porto, Portugal</div>
</body>
</html>