[QE-users] unknown error in ph.x of QE630
LEUNG Clarence
liangxy123 at hotmail.com
Mon Jan 7 09:26:13 CET 2019
Dear QE users,
When I use ph.x to calculate the vibrational frequency, I was faced with unknown error. It seem to be stop and stay at this step for few days. I am sure that ph.x is running and the output file is:
Parallel version (MPI), running on 112 processors
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 112
Reading data from directory:
/home/qeuser/Clarence/phosphorene/co/d3/nnh/nnh.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 338 135 35 79494 20109 2673
Max 339 136 36 79499 20118 2680
Sum 37881 15149 3955 8903661 2252587 299767
Generating pointlists ...
new r_m : 0.0322 (alat units) 0.8065 (a.u.) for type 1
new r_m : 0.0322 (alat units) 0.8065 (a.u.) for type 2
new r_m : 0.0667 (alat units) 1.6699 (a.u.) for type 3
new r_m : 0.0578 (alat units) 1.4456 (a.u.) for type 4
negative rho (up, down): 8.618E-04 8.618E-04
Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
( 1 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 8
lattice parameter (alat) = 25.0298 a.u.
unit-cell volume = 40875.9815 (a.u.)^3
number of atoms/cell = 68
number of atomic types = 4
kinetic-energy cut-off = 55.0000 Ry
charge density cut-off = 550.0000 Ry
convergence threshold = 1.0E-12
beta = 0.0700
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 25.02980 celldm(2)= 1.38107 celldm(3)= 1.88748
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.3811 0.0000 )
a(3) = ( 0.0000 0.0000 1.8875 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.7241 0.0000 )
b(3) = ( 0.0000 0.0000 0.5298 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 P 30.9738 tau( 1) = ( 0.06245 0.20426 0.86497 )
2 P 30.9738 tau( 2) = ( 0.18810 0.31582 0.86096 )
3 P 30.9738 tau( 3) = ( 0.18873 0.03457 1.02802 )
4 P 30.9738 tau( 4) = ( 0.06375 0.14720 1.02604 )
5 P 30.9738 tau( 5) = ( 0.06262 0.54960 0.85558 )
6 P 30.9738 tau( 6) = ( 0.18793 0.66224 0.85566 )
7 P 30.9738 tau( 7) = ( 0.18872 0.38149 1.01862 )
8 P 30.9738 tau( 8) = ( 0.06314 0.49284 1.01669 )
9 P 30.9738 tau( 9) = ( 0.06577 0.89386 0.86806 )
10 P 30.9738 tau( 10) = ( 0.19285 1.00306 0.87138 )
11 P 30.9738 tau( 11) = ( 0.18832 0.71378 1.01832 )
12 P 30.9738 tau( 12) = ( 0.06455 0.82824 1.02529 )
13 P 30.9738 tau( 13) = ( 0.06496 1.23994 0.86977 )
14 P 30.9738 tau( 14) = ( 0.18936 1.35269 0.86925 )
15 P 30.9738 tau( 15) = ( 0.19091 1.06610 1.03020 )
16 P 30.9738 tau( 16) = ( 0.06565 1.17838 1.02937 )
17 P 30.9738 tau( 17) = ( 0.31307 0.20343 0.86405 )
18 P 30.9738 tau( 18) = ( 0.43758 0.31640 0.86196 )
19 P 30.9738 tau( 19) = ( 0.43896 0.03415 1.02742 )
20 P 30.9738 tau( 20) = ( 0.31395 0.14665 1.02518 )
21 P 30.9738 tau( 21) = ( 0.31303 0.54987 0.85415 )
22 P 30.9738 tau( 22) = ( 0.43920 0.66126 0.84447 )
23 P 30.9738 tau( 23) = ( 0.43762 0.38323 1.01941 )
24 P 30.9738 tau( 24) = ( 0.31285 0.49519 1.01613 )
25 P 30.9738 tau( 25) = ( 0.31797 0.89100 0.87091 )
26 P 30.9738 tau( 26) = ( 0.43770 1.00883 0.86647 )
27 P 30.9738 tau( 27) = ( 0.45288 0.71648 1.00630 )
28 P 30.9738 tau( 28) = ( 0.31839 0.81976 1.02816 )
29 P 30.9738 tau( 29) = ( 0.31413 1.24026 0.86967 )
30 P 30.9738 tau( 30) = ( 0.43929 1.35226 0.86864 )
31 P 30.9738 tau( 31) = ( 0.44078 1.06652 1.02737 )
32 P 30.9738 tau( 32) = ( 0.31558 1.17891 1.02919 )
33 P 30.9738 tau( 33) = ( 0.56353 0.20526 0.86486 )
34 P 30.9738 tau( 34) = ( 0.68751 0.31843 0.86389 )
35 P 30.9738 tau( 35) = ( 0.68875 0.03398 1.02756 )
36 P 30.9738 tau( 36) = ( 0.56384 0.14655 1.02535 )
37 P 30.9738 tau( 37) = ( 0.56454 0.54976 0.83947 )
38 P 30.9738 tau( 38) = ( 0.68719 0.66370 0.85634 )
39 P 30.9738 tau( 39) = ( 0.68632 0.38685 1.02107 )
40 P 30.9738 tau( 40) = ( 0.55944 0.49778 1.00278 )
41 P 30.9738 tau( 41) = ( 0.56762 0.90231 0.85528 )
42 P 30.9738 tau( 42) = ( 0.69449 1.01259 0.86373 )
43 P 30.9738 tau( 43) = ( 0.67618 0.71382 1.02090 )
44 P 30.9738 tau( 44) = ( 0.56581 0.83934 1.01267 )
45 P 30.9738 tau( 45) = ( 0.56466 1.24031 0.86875 )
46 P 30.9738 tau( 46) = ( 0.68999 1.35224 0.86859 )
47 P 30.9738 tau( 47) = ( 0.69060 1.06636 1.02590 )
48 P 30.9738 tau( 48) = ( 0.56563 1.17898 1.02804 )
49 P 30.9738 tau( 49) = ( 0.81215 0.20561 0.86566 )
50 P 30.9738 tau( 50) = ( 0.93765 0.31707 0.86287 )
51 P 30.9738 tau( 51) = ( 0.93896 0.03459 1.02800 )
52 P 30.9738 tau( 52) = ( 0.81348 0.14660 1.02607 )
53 P 30.9738 tau( 53) = ( 0.81309 0.55237 0.85582 )
54 P 30.9738 tau( 54) = ( 0.93895 0.66381 0.85704 )
55 P 30.9738 tau( 55) = ( 0.93699 0.38195 1.02082 )
56 P 30.9738 tau( 56) = ( 0.81343 0.49622 1.01679 )
57 P 30.9738 tau( 57) = ( 0.81591 0.89613 0.86430 )
58 P 30.9738 tau( 58) = ( 0.94213 1.00769 0.86805 )
59 P 30.9738 tau( 59) = ( 0.93730 0.71809 1.01862 )
60 P 30.9738 tau( 60) = ( 0.81043 0.82702 1.02083 )
61 P 30.9738 tau( 61) = ( 0.81539 1.24029 0.86933 )
62 P 30.9738 tau( 62) = ( 0.94014 1.35251 0.86913 )
63 P 30.9738 tau( 63) = ( 0.94052 1.06608 1.02844 )
64 P 30.9738 tau( 64) = ( 0.81559 1.17888 1.02880 )
65 Co 58.9332 tau( 65) = ( 0.54315 0.62202 1.10504 )
66 N 14.0067 tau( 66) = ( 0.58089 0.59811 1.23773 )
67 N 14.0067 tau( 67) = ( 0.52528 0.67168 1.23652 )
68 H 1.0079 tau( 68) = ( 0.60262 0.56100 1.30293 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 8728.0601 ( 79498 G-vectors) FFT grid: (192,270,360)
G cutoff = 3491.2240 ( 20111 G-vectors) smooth grid: (120,180,225)
number of k points= 40 gaussian smearing, width (Ry)= 0.0020
PseudoPot. # 1 for H read from file:
/home/qeuser/SSSP_acc_PBE/H.pbe-rrkjus_psl.0.1.UPF
MD5 check sum: 36633979392af7100e6f6632747262d3
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
/home/qeuser/SSSP_acc_PBE/N.pbe.theos.UPF
MD5 check sum: 1fde47ee573fe9ed3106b9b4217eb757
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.1
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for P read from file:
/home/qeuser/SSSP_acc_PBE/P.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a30a65037a8e7d889d92c7fd4a73a494
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.1
Using radial grid of 1147 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for Co read from file:
/home/qeuser/SSSP_acc_PBE/Co_pbe_v1.2.uspp.F.UPF
MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 863 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
Mode symmetry, C_1 (1) point group:
Atomic displacements:
There are 204 irreducible representations
Representation 1 1 modes -A Not done in this run
Representation 2 1 modes -A Not done in this run
Representation 3 1 modes -A Not done in this run
Representation 4 1 modes -A Not done in this run
Representation 5 1 modes -A Not done in this run
Representation 6 1 modes -A Not done in this run
Representation 7 1 modes -A Not done in this run
Representation 8 1 modes -A Not done in this run
Representation 9 1 modes -A Not done in this run
Representation 10 1 modes -A Not done in this run
Representation 11 1 modes -A Not done in this run
Representation 12 1 modes -A Not done in this run
Representation 13 1 modes -A Not done in this run
Representation 14 1 modes -A Not done in this run
Representation 15 1 modes -A Not done in this run
Representation 16 1 modes -A Not done in this run
Representation 17 1 modes -A Not done in this run
Representation 18 1 modes -A Not done in this run
Representation 19 1 modes -A Not done in this run
Representation 20 1 modes -A Not done in this run
Representation 21 1 modes -A Not done in this run
Representation 22 1 modes -A Not done in this run
Representation 23 1 modes -A Not done in this run
Representation 24 1 modes -A Not done in this run
Representation 25 1 modes -A Not done in this run
Representation 26 1 modes -A Not done in this run
Representation 27 1 modes -A Not done in this run
Representation 28 1 modes -A Not done in this run
Representation 29 1 modes -A Not done in this run
Representation 30 1 modes -A Not done in this run
Representation 31 1 modes -A Not done in this run
Representation 32 1 modes -A Not done in this run
Representation 33 1 modes -A Not done in this run
Representation 34 1 modes -A Not done in this run
Representation 35 1 modes -A Not done in this run
Representation 36 1 modes -A Not done in this run
Representation 37 1 modes -A Not done in this run
Representation 38 1 modes -A Not done in this run
Representation 39 1 modes -A Not done in this run
Representation 40 1 modes -A Not done in this run
Representation 41 1 modes -A Not done in this run
Representation 42 1 modes -A Not done in this run
Representation 43 1 modes -A Not done in this run
Representation 44 1 modes -A Not done in this run
Representation 45 1 modes -A Not done in this run
Representation 46 1 modes -A Not done in this run
Representation 47 1 modes -A Not done in this run
Representation 48 1 modes -A Not done in this run
Representation 49 1 modes -A Not done in this run
Representation 50 1 modes -A Not done in this run
Representation 51 1 modes -A Not done in this run
Representation 52 1 modes -A Not done in this run
Representation 53 1 modes -A Not done in this run
Representation 54 1 modes -A Not done in this run
Representation 55 1 modes -A Not done in this run
Representation 56 1 modes -A Not done in this run
Representation 57 1 modes -A Not done in this run
Representation 58 1 modes -A Not done in this run
Representation 59 1 modes -A Not done in this run
Representation 60 1 modes -A Not done in this run
Representation 61 1 modes -A Not done in this run
Representation 62 1 modes -A Not done in this run
Representation 63 1 modes -A Not done in this run
Representation 64 1 modes -A Not done in this run
Representation 65 1 modes -A Not done in this run
Representation 66 1 modes -A Not done in this run
Representation 67 1 modes -A Not done in this run
Representation 68 1 modes -A Not done in this run
Representation 69 1 modes -A Not done in this run
Representation 70 1 modes -A Not done in this run
Representation 71 1 modes -A Not done in this run
Representation 72 1 modes -A Not done in this run
Representation 73 1 modes -A Not done in this run
Representation 74 1 modes -A Not done in this run
Representation 75 1 modes -A Not done in this run
Representation 76 1 modes -A Not done in this run
Representation 77 1 modes -A Not done in this run
Representation 78 1 modes -A Not done in this run
Representation 79 1 modes -A Not done in this run
Representation 80 1 modes -A Not done in this run
Representation 81 1 modes -A Not done in this run
Representation 82 1 modes -A Not done in this run
Representation 83 1 modes -A Not done in this run
Representation 84 1 modes -A Not done in this run
Representation 85 1 modes -A Not done in this run
Representation 86 1 modes -A Not done in this run
Representation 87 1 modes -A Not done in this run
Representation 88 1 modes -A Not done in this run
Representation 89 1 modes -A Not done in this run
Representation 90 1 modes -A Not done in this run
Representation 91 1 modes -A Not done in this run
Representation 92 1 modes -A Not done in this run
Representation 93 1 modes -A Not done in this run
Representation 94 1 modes -A Not done in this run
Representation 95 1 modes -A Not done in this run
Representation 96 1 modes -A Not done in this run
Representation 97 1 modes -A Not done in this run
Representation 98 1 modes -A Not done in this run
Representation 99 1 modes -A Not done in this run
Representation 100 1 modes -A Not done in this run
Representation 101 1 modes -A Not done in this run
Representation 102 1 modes -A Not done in this run
Representation 103 1 modes -A Not done in this run
Representation 104 1 modes -A Not done in this run
Representation 105 1 modes -A Not done in this run
Representation 106 1 modes -A Not done in this run
Representation 107 1 modes -A Not done in this run
Representation 108 1 modes -A Not done in this run
Representation 109 1 modes -A Not done in this run
Representation 110 1 modes -A Not done in this run
Representation 111 1 modes -A Not done in this run
Representation 112 1 modes -A Not done in this run
Representation 113 1 modes -A Not done in this run
Representation 114 1 modes -A Not done in this run
Representation 115 1 modes -A Not done in this run
Representation 116 1 modes -A Not done in this run
Representation 117 1 modes -A Not done in this run
Representation 118 1 modes -A Not done in this run
Representation 119 1 modes -A Not done in this run
Representation 120 1 modes -A Not done in this run
Representation 121 1 modes -A Not done in this run
Representation 122 1 modes -A Not done in this run
Representation 123 1 modes -A Not done in this run
Representation 124 1 modes -A Not done in this run
Representation 125 1 modes -A Not done in this run
Representation 126 1 modes -A Not done in this run
Representation 127 1 modes -A Not done in this run
Representation 128 1 modes -A Not done in this run
Representation 129 1 modes -A Not done in this run
Representation 130 1 modes -A Not done in this run
Representation 131 1 modes -A Not done in this run
Representation 132 1 modes -A Not done in this run
Representation 133 1 modes -A Not done in this run
Representation 134 1 modes -A Not done in this run
Representation 135 1 modes -A Not done in this run
Representation 136 1 modes -A Not done in this run
Representation 137 1 modes -A Not done in this run
Representation 138 1 modes -A Not done in this run
Representation 139 1 modes -A Not done in this run
Representation 140 1 modes -A Not done in this run
Representation 141 1 modes -A Not done in this run
Representation 142 1 modes -A Not done in this run
Representation 143 1 modes -A Not done in this run
Representation 144 1 modes -A Not done in this run
Representation 145 1 modes -A Not done in this run
Representation 146 1 modes -A Not done in this run
Representation 147 1 modes -A Not done in this run
Representation 148 1 modes -A Not done in this run
Representation 149 1 modes -A Not done in this run
Representation 150 1 modes -A Not done in this run
Representation 151 1 modes -A Not done in this run
Representation 152 1 modes -A Not done in this run
Representation 153 1 modes -A Not done in this run
Representation 154 1 modes -A Not done in this run
Representation 155 1 modes -A Not done in this run
Representation 156 1 modes -A Not done in this run
Representation 157 1 modes -A Not done in this run
Representation 158 1 modes -A Not done in this run
Representation 159 1 modes -A Not done in this run
Representation 160 1 modes -A Not done in this run
Representation 161 1 modes -A Not done in this run
Representation 162 1 modes -A Not done in this run
Representation 163 1 modes -A Not done in this run
Representation 164 1 modes -A Not done in this run
Representation 165 1 modes -A Not done in this run
Representation 166 1 modes -A Not done in this run
Representation 167 1 modes -A Not done in this run
Representation 168 1 modes -A Not done in this run
Representation 169 1 modes -A Not done in this run
Representation 170 1 modes -A Not done in this run
Representation 171 1 modes -A Not done in this run
Representation 172 1 modes -A Not done in this run
Representation 173 1 modes -A Not done in this run
Representation 174 1 modes -A Not done in this run
Representation 175 1 modes -A Not done in this run
Representation 176 1 modes -A Not done in this run
Representation 177 1 modes -A Not done in this run
Representation 178 1 modes -A Not done in this run
Representation 179 1 modes -A Not done in this run
Representation 180 1 modes -A Not done in this run
Representation 181 1 modes -A Not done in this run
Representation 182 1 modes -A Not done in this run
Representation 183 1 modes -A Not done in this run
Representation 184 1 modes -A Not done in this run
Representation 185 1 modes -A Not done in this run
Representation 186 1 modes -A Not done in this run
Representation 187 1 modes -A Not done in this run
Representation 188 1 modes -A Not done in this run
Representation 189 1 modes -A Not done in this run
Representation 190 1 modes -A Not done in this run
Representation 191 1 modes -A Not done in this run
Representation 192 1 modes -A Not done in this run
Representation 193 1 modes -A Not done in this run
Representation 194 1 modes -A Not done in this run
Representation 195 1 modes -A Not done in this run
Representation 196 1 modes -A To be done
Representation 197 1 modes -A To be done
Representation 198 1 modes -A To be done
Representation 199 1 modes -A To be done
Representation 200 1 modes -A To be done
Representation 201 1 modes -A To be done
Representation 202 1 modes -A To be done
Representation 203 1 modes -A To be done
Representation 204 1 modes -A To be done
Compute atoms: 66, 67, 68,
I use the same node to calculate the similar systems even with more atoms, it will take about one day to go to next step like this
( PHONON : 1d 1h11m CPU 1d 1h32m WALL)
And the input file with unknow error is enclosed:
&INPUTPH
outdir='/home/qeuser/Clarence/phosphorene/co/d3/nnh',
prefix='nnh',
tr2_ph = 1d-12,
ldisp = .true. ,
epsil=.false.,
trans=.true.,
nq1 = 1 ,
nq2 = 1 ,
nq3 = 1 ,
nat_todo = 3,
alpha_mix(1) = 0.07,
/
66 67 68
Thanks,
LIANG Xiongyi
CIty University of Hong Kong
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