[Pw_forum] report an error

Fri Mar 17 02:32:03 CET 2017

Dear pwscf developer,
I have found an error of QE6.0. I am trying to optimize the structure of scorodite using LDA+U. When the k-mesh is not gamma, everything is ok. When the k-mesh is set to gamma, I got many error in output file.

My input is as follow:
&CONTROL
title = 'geometry optimization of scorodite spin-polarized'
calculation = 'vc-relax' ,
outdir = './tmp/' ,
pseudo_dir = '/export/soft/shaofeng/pseudo/ncpp' ,
prefix = 'vc' ,
etot_conv_thr = 1.0D-4 ,
forc_conv_thr = 1.0d-3 ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 150 ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.889726,
nat = 96,
ntyp = 5,
ecutwfc = 80 ,
vdw_corr = 'DFT-D' ,
occupations = 'smearing',
smearing = 'mv',
degauss = 0.02,
nspin = 2 , 
starting_magnetization(1) = 0.5 , 
starting_magnetization(2) = -0.5 , 
lda_plus_u=.true. Hubbard_U(1)=4, Hubbard_U(2)=4, 
/
&ELECTRONS
electron_maxstep = 150,
conv_thr = 1.0d-8 ,
! diagonalization = 'cg' ,
mixing_beta = 0.3 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
cell_dofree = xyz ,
/
ATOMIC_SPECIES
Fe 55.845 Fe_00LDA_OP.ncpp 
Fe1 55.845 Fe_00LDA_OP.ncpp 
O 15.99940 O_00LDA_OP.ncpp 
H 1.00794 H_00LDA_OP.ncpp 
As 74.92160 As.pz-hgh.UPF 
CELL_PARAMETERS (alat= 1.88972613)
8.936999999999999 0.000000000000000 0.000000000000000
0.000000000000000 10.277999999999999 0.000000000000000
0.000000000000000 0.000000000000000 9.996000000000000
ATOMIC_POSITIONS (crystal)
H 0.3770000000000002 0.4760000000000001 0.3970000000000001
H 0.3010000000000001 0.5340000000000000 0.5010000000000001
H 0.1570000000000000 0.8540000000000001 0.2970000000000002
H 0.3100000000000002 0.8100000000000001 0.4180000000000002
H -0.3770000000000002 0.0239999999999999 0.8970000000000002
H -0.3010000000000001 -0.0340000000000000 1.0010000000000001
H -0.1570000000000000 -0.3540000000000001 0.7970000000000002
H -0.3100000000000002 -0.3100000000000001 0.9180000000000003
H 0.8770000000000002 -0.4760000000000001 0.1030000000000000
H 0.8010000000000002 -0.5340000000000000 -0.0010000000000001
H 0.6570000000000000 -0.8540000000000001 0.2029999999999999
H 0.8100000000000002 -0.8100000000000001 0.0819999999999999
H 0.1229999999999999 0.9760000000000000 -0.3970000000000001
H 0.1990000000000000 1.0340000000000000 -0.5010000000000001
H 0.3430000000000000 1.3540000000000001 -0.2970000000000002
H 0.1899999999999999 1.3100000000000001 -0.4180000000000002
H -0.3770000000000002 -0.4760000000000001 -0.3970000000000001
H -0.3010000000000001 -0.5340000000000000 -0.5010000000000001
H -0.1570000000000000 -0.8540000000000001 -0.2970000000000002
H -0.3100000000000002 -0.8100000000000001 -0.4180000000000002
H 0.3770000000000002 0.9760000000000000 0.1030000000000000
H 0.3010000000000001 1.0340000000000000 -0.0010000000000001
H 0.1570000000000000 1.3540000000000001 0.2029999999999999
H 0.3100000000000002 1.3100000000000001 0.0819999999999999
H 0.1229999999999999 0.4760000000000001 0.8970000000000002
H 0.1990000000000000 0.5340000000000000 1.0010000000000001
H 0.3430000000000000 0.8540000000000001 0.7970000000000002
H 0.1899999999999999 0.8100000000000001 0.9180000000000003
H 0.8770000000000002 0.0239999999999999 0.3970000000000001
H 0.8010000000000002 -0.0340000000000000 0.5010000000000001
H 0.6570000000000000 -0.3540000000000001 0.2970000000000002
H 0.8100000000000002 -0.3100000000000001 0.4180000000000002
O 0.4955000000000001 0.3012000000000000 0.3044000000000001
O 0.5831000000000002 0.0508000000000000 0.2830000000000001
O 0.2859000000000002 0.1102000000000000 0.3329000000000002
O 0.4951000000000000 0.1426000000000000 0.5293000000000002
O 0.3282000000000002 0.5543000000000000 0.4305000000000002
O 0.2277000000000000 0.8006000000000001 0.3836000000000001
O -0.4955000000000001 0.1988000000000000 0.8044000000000002
O -0.5831000000000002 0.4492000000000000 0.7830000000000001
O -0.2859000000000002 0.3898000000000000 0.8329000000000002
O -0.4951000000000000 0.3574000000000000 1.0293000000000003
O -0.3282000000000002 -0.0543000000000000 0.9305000000000002
O -0.2277000000000000 -0.3006000000000000 0.8836000000000002
O 0.9955000000000002 -0.3012000000000000 0.1956000000000000
O 1.0831000000000002 -0.0508000000000000 0.2169999999999999
O 0.7859000000000002 -0.1102000000000000 0.1670999999999999
O 0.9951000000000000 -0.1426000000000000 -0.0293000000000001
O 0.8282000000000002 -0.5543000000000000 0.0694999999999999
O 0.7277000000000000 -0.8006000000000001 0.1163999999999999
O 0.0045000000000000 0.8011999999999999 -0.3044000000000001
O -0.0831000000000001 0.5508000000000000 -0.2830000000000001
O 0.2140999999999999 0.6102000000000001 -0.3329000000000002
O 0.0049000000000001 0.6426000000000000 -0.5293000000000002
O 0.1717999999999999 1.0543000000000000 -0.4305000000000002
O 0.2723000000000000 1.3006000000000000 -0.3836000000000001
O -0.4955000000000001 -0.3012000000000000 -0.3044000000000001
O -0.5831000000000002 -0.0508000000000000 -0.2830000000000001
O -0.2859000000000002 -0.1102000000000000 -0.3329000000000002
O -0.4951000000000000 -0.1426000000000000 -0.5293000000000002
O -0.3282000000000002 -0.5543000000000000 -0.4305000000000002
O -0.2277000000000000 -0.8006000000000001 -0.3836000000000001
O 0.4955000000000001 0.8011999999999999 0.1956000000000000
O 0.5831000000000002 0.5508000000000000 0.2169999999999999
O 0.2859000000000002 0.6102000000000001 0.1670999999999999
O 0.4951000000000000 0.6426000000000000 -0.0293000000000001
O 0.3282000000000002 1.0543000000000000 0.0694999999999999
O 0.2277000000000000 1.3006000000000000 0.1163999999999999
O 0.0045000000000000 0.3012000000000000 0.8044000000000002
O -0.0831000000000001 0.0508000000000000 0.7830000000000001
O 0.2140999999999999 0.1102000000000000 0.8329000000000002
O 0.0049000000000001 0.1426000000000000 1.0293000000000003
O 0.1717999999999999 0.5543000000000000 0.9305000000000002
O 0.2723000000000000 0.8006000000000001 0.8836000000000002
O 0.9955000000000002 0.1988000000000000 0.3044000000000001
O 1.0831000000000002 0.4492000000000000 0.2830000000000001
O 0.7859000000000002 0.3898000000000000 0.3329000000000002
O 0.9951000000000000 0.3574000000000000 0.5293000000000002
O 0.8282000000000002 -0.0543000000000000 0.4305000000000002
O 0.7277000000000000 -0.3006000000000000 0.3836000000000001
Fe 0.1468000000000000 0.1269000000000000 0.1823000000000001
Fe1 -0.1468000000000000 0.3731000000000000 0.6823000000000001
Fe 0.6468000000000000 -0.1269000000000000 0.3177000000000000
Fe1 0.3532000000000000 0.6269000000000000 -0.1823000000000001
Fe -0.1468000000000000 -0.1269000000000000 -0.1823000000000001
Fe1 0.1468000000000000 0.6269000000000000 0.3177000000000000
Fe 0.3532000000000000 0.1269000000000000 0.6823000000000001
Fe1 0.6468000000000000 0.3731000000000000 0.1823000000000001
As 0.4646000000000001 0.1516000000000000 0.3636000000000002
As -0.4646000000000001 0.3484000000000000 0.8636000000000002
As 0.9646000000000002 -0.1516000000000000 0.1363999999999999
As 0.0353999999999999 0.6516000000000001 -0.3636000000000002
As -0.4646000000000001 -0.1516000000000000 -0.3636000000000002
As 0.4646000000000001 0.6516000000000001 0.1363999999999999
As 0.0353999999999999 0.1516000000000000 0.8636000000000002
As 0.9646000000000002 0.3484000000000000 0.3636000000000002
K_POINTS gamma

The output file is 

Program PWSCF v.6.0 (svn rev. 13079) starts on 17Mar2017 at 8:21: 8 
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org"/, 
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 10 processors
R & G space division: proc/nbgrp/npool/nimage = 10
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
-------------------------------------
Parameters for Dispersion Correction:
-------------------------------------
atom VdW radius C_6 
Fe 2.952 374.666
Fe1 2.952 374.666
O 2.536 24.284
H 1.892 4.857
As 3.326 567.896
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 833 833 208 59883 59883 7480
Max 836 836 210 59892 59892 7486
Sum 8355 8355 2091 598889 598889 74839
Title: 
geometry optimization of scorodite spin-polarized 
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 6196.1673 (a.u.)^3
number of atoms/cell = 96
number of atomic types = 5
number of electrons = 488.00
number of Kohn-Sham states= 293
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0)
nstep = 150
celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 8.937000 0.000000 0.000000 ) 
a(2) = ( 0.000000 10.278000 0.000000 ) 
a(3) = ( 0.000000 0.000000 9.996000 ) 
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.111894 0.000000 0.000000 ) 
b(2) = ( 0.000000 0.097295 0.000000 ) 
b(3) = ( 0.000000 0.000000 0.100040 ) 
PseudoPot. # 1 for Fe read from file:
/export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp
MD5 check sum: d105913d3df1c460515ff904f80bf6fe
Pseudo is Norm-conserving, Zval = 16.0
Generated by old ld1 code (numerical format)
Using radial grid of 1160 points, 2 beta functions with: 
l(1) = 1
l(2) = 2
PseudoPot. # 2 for Fe read from file:
/export/soft/shaofeng/pseudo/ncpp/Fe_00LDA_OP.ncpp
MD5 check sum: d105913d3df1c460515ff904f80bf6fe
Pseudo is Norm-conserving, Zval = 16.0
Generated by old ld1 code (numerical format)
Using radial grid of 1160 points, 2 beta functions with: 
l(1) = 1
l(2) = 2
PseudoPot. # 3 for O read from file:
/export/soft/shaofeng/pseudo/ncpp/O_00LDA_OP.ncpp
MD5 check sum: 22ef4299c8c00f6acd2c8f40dd97b777
Pseudo is Norm-conserving, Zval = 6.0
Generated by old ld1 code (numerical format)
Using radial grid of 1130 points, 1 beta functions with: 
l(1) = 1
PseudoPot. # 4 for H read from file:
/export/soft/shaofeng/pseudo/ncpp/H_00LDA_OP.ncpp
MD5 check sum: 544dd84d65d09735d9c3e39f71958d78
Pseudo is Norm-conserving, Zval = 1.0
Generated by old ld1 code (numerical format)
Using radial grid of 1076 points, 0 beta functions with: 
PseudoPot. # 5 for As read from file:
/export/soft/shaofeng/pseudo/ncpp/As.pz-hgh.UPF
MD5 check sum: 19ccbb18ac7fdc8ac5652dbe56319a83
Pseudo is Norm-conserving, Zval = 5.0
Generated in analytical, separable form
Using radial grid of 1209 points, 6 beta functions with: 
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
Fe1 16.00 55.84500 Fe( 1.00)
O 6.00 15.99940 O ( 1.00)
H 1.00 1.00794 H ( 1.00)
As 5.00 74.92160 As( 1.00)
Starting magnetic structure 
atomic species magnetization
Fe 0.500
Fe1 -0.500
O 0.000
H 0.000
As 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe 2 4.0000 0.0000 0.0000 0.0000
Fe1 2 4.0000 0.0000 0.0000 0.0000
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 3.3692490 4.8923280 3.9684120 )
2 H tau( 2) = ( 2.6900370 5.4884520 5.0079960 )
3 H tau( 3) = ( 1.4031090 8.7774120 2.9688120 )
4 H tau( 4) = ( 2.7704700 8.3251800 4.1783280 )
5 H tau( 5) = ( -3.3692490 0.2466720 8.9664120 )
6 H tau( 6) = ( -2.6900370 -0.3494520 10.0059960 )
7 H tau( 7) = ( -1.4031090 -3.6384120 7.9668120 )
8 H tau( 8) = ( -2.7704700 -3.1861800 9.1763280 )
9 H tau( 9) = ( 7.8377490 -4.8923280 1.0295880 )
10 H tau( 10) = ( 7.1585370 -5.4884520 -0.0099960 )
11 H tau( 11) = ( 5.8716090 -8.7774120 2.0291880 )
12 H tau( 12) = ( 7.2389700 -8.3251800 0.8196720 )
13 H tau( 13) = ( 1.0992510 10.0313280 -3.9684120 )
14 H tau( 14) = ( 1.7784630 10.6274520 -5.0079960 )
15 H tau( 15) = ( 3.0653910 13.9164120 -2.9688120 )
16 H tau( 16) = ( 1.6980300 13.4641800 -4.1783280 )
17 H tau( 17) = ( -3.3692490 -4.8923280 -3.9684120 )
18 H tau( 18) = ( -2.6900370 -5.4884520 -5.0079960 )
19 H tau( 19) = ( -1.4031090 -8.7774120 -2.9688120 )
20 H tau( 20) = ( -2.7704700 -8.3251800 -4.1783280 )
21 H tau( 21) = ( 3.3692490 10.0313280 1.0295880 )
22 H tau( 22) = ( 2.6900370 10.6274520 -0.0099960 )
23 H tau( 23) = ( 1.4031090 13.9164120 2.0291880 )
24 H tau( 24) = ( 2.7704700 13.4641800 0.8196720 )
25 H tau( 25) = ( 1.0992510 4.8923280 8.9664120 )
26 H tau( 26) = ( 1.7784630 5.4884520 10.0059960 )
27 H tau( 27) = ( 3.0653910 8.7774120 7.9668120 )
28 H tau( 28) = ( 1.6980300 8.3251800 9.1763280 )
29 H tau( 29) = ( 7.8377490 0.2466720 3.9684120 )
30 H tau( 30) = ( 7.1585370 -0.3494520 5.0079960 )
31 H tau( 31) = ( 5.8716090 -3.6384120 2.9688120 )
32 H tau( 32) = ( 7.2389700 -3.1861800 4.1783280 )
33 O tau( 33) = ( 4.4282835 3.0957336 3.0427824 )
34 O tau( 34) = ( 5.2111647 0.5221224 2.8288680 )
35 O tau( 35) = ( 2.5550883 1.1326356 3.3276684 )
36 O tau( 36) = ( 4.4247087 1.4656428 5.2908828 )
37 O tau( 37) = ( 2.9331234 5.6970954 4.3032780 )
38 O tau( 38) = ( 2.0349549 8.2285668 3.8344656 )
39 O tau( 39) = ( -4.4282835 2.0432664 8.0407824 )
40 O tau( 40) = ( -5.2111647 4.6168776 7.8268680 )
41 O tau( 41) = ( -2.5550883 4.0063644 8.3256684 )
42 O tau( 42) = ( -4.4247087 3.6733572 10.2888828 )
43 O tau( 43) = ( -2.9331234 -0.5580954 9.3012780 )
44 O tau( 44) = ( -2.0349549 -3.0895668 8.8324656 )
45 O tau( 45) = ( 8.8967835 -3.0957336 1.9552176 )
46 O tau( 46) = ( 9.6796647 -0.5221224 2.1691320 )
47 O tau( 47) = ( 7.0235883 -1.1326356 1.6703316 )
48 O tau( 48) = ( 8.8932087 -1.4656428 -0.2928828 )
49 O tau( 49) = ( 7.4016234 -5.6970954 0.6947220 )
50 O tau( 50) = ( 6.5034549 -8.2285668 1.1635344 )
51 O tau( 51) = ( 0.0402165 8.2347336 -3.0427824 )
52 O tau( 52) = ( -0.7426647 5.6611224 -2.8288680 )
53 O tau( 53) = ( 1.9134117 6.2716356 -3.3276684 )
54 O tau( 54) = ( 0.0437913 6.6046428 -5.2908828 )
55 O tau( 55) = ( 1.5353766 10.8360954 -4.3032780 )
56 O tau( 56) = ( 2.4335451 13.3675668 -3.8344656 )
57 O tau( 57) = ( -4.4282835 -3.0957336 -3.0427824 )
58 O tau( 58) = ( -5.2111647 -0.5221224 -2.8288680 )
59 O tau( 59) = ( -2.5550883 -1.1326356 -3.3276684 )
60 O tau( 60) = ( -4.4247087 -1.4656428 -5.2908828 )
61 O tau( 61) = ( -2.9331234 -5.6970954 -4.3032780 )
62 O tau( 62) = ( -2.0349549 -8.2285668 -3.8344656 )
63 O tau( 63) = ( 4.4282835 8.2347336 1.9552176 )
64 O tau( 64) = ( 5.2111647 5.6611224 2.1691320 )
65 O tau( 65) = ( 2.5550883 6.2716356 1.6703316 )
66 O tau( 66) = ( 4.4247087 6.6046428 -0.2928828 )
67 O tau( 67) = ( 2.9331234 10.8360954 0.6947220 )
68 O tau( 68) = ( 2.0349549 13.3675668 1.1635344 )
69 O tau( 69) = ( 0.0402165 3.0957336 8.0407824 )
70 O tau( 70) = ( -0.7426647 0.5221224 7.8268680 )
71 O tau( 71) = ( 1.9134117 1.1326356 8.3256684 )
72 O tau( 72) = ( 0.0437913 1.4656428 10.2888828 )
73 O tau( 73) = ( 1.5353766 5.6970954 9.3012780 )
74 O tau( 74) = ( 2.4335451 8.2285668 8.8324656 )
75 O tau( 75) = ( 8.8967835 2.0432664 3.0427824 )
76 O tau( 76) = ( 9.6796647 4.6168776 2.8288680 )
77 O tau( 77) = ( 7.0235883 4.0063644 3.3276684 )
78 O tau( 78) = ( 8.8932087 3.6733572 5.2908828 )
79 O tau( 79) = ( 7.4016234 -0.5580954 4.3032780 )
80 O tau( 80) = ( 6.5034549 -3.0895668 3.8344656 )
81 Fe tau( 81) = ( 1.3119516 1.3042782 1.8222708 )
82 Fe1 tau( 82) = ( -1.3119516 3.8347218 6.8202708 )
83 Fe tau( 83) = ( 5.7804516 -1.3042782 3.1757292 )
84 Fe1 tau( 84) = ( 3.1565484 6.4432782 -1.8222708 )
85 Fe tau( 85) = ( -1.3119516 -1.3042782 -1.8222708 )
86 Fe1 tau( 86) = ( 1.3119516 6.4432782 3.1757292 )
87 Fe tau( 87) = ( 3.1565484 1.3042782 6.8202708 )
88 Fe1 tau( 88) = ( 5.7804516 3.8347218 1.8222708 )
89 As tau( 89) = ( 4.1521302 1.5581448 3.6345456 )
90 As tau( 90) = ( -4.1521302 3.5808552 8.6325456 )
91 As tau( 91) = ( 8.6206302 -1.5581448 1.3634544 )
92 As tau( 92) = ( 0.3163698 6.6971448 -3.6345456 )
93 As tau( 93) = ( -4.1521302 -1.5581448 -3.6345456 )
94 As tau( 94) = ( 4.1521302 6.6971448 1.3634544 )
95 As tau( 95) = ( 0.3163698 1.5581448 8.6325456 )
96 As tau( 96) = ( 8.6206302 3.5808552 3.6345456 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 299445 G-vectors FFT dimensions: ( 100, 120, 108)
Estimated max dynamical RAM per process > 180.71Mb
Estimated total allocated dynamical RAM > 1807.14Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 2
new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 3
new r_m : 0.3193 (alat units) 0.6034 (a.u.) for type 4
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 5
Initial potential from superposition of free atoms
starting charge 463.99961, renormalised to 488.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.00000000
alpha( 1) = 0.00000000
U( 2) = 4.00000000
alpha( 2) = 0.00000000
atom 81 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
....................
iteration # 17 ecut= 80.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.52E-11, avg # of iterations = 1.5
total cpu time spent up to now is 357.8 secs
total energy = -3574.32866175 Ry
Harris-Foulkes estimate = -3574.32866175 Ry
estimated scf accuracy < 0.00000010 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 38.76 Bohr mag/cell
iteration # 18 ecut= 80.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.10E-11, avg # of iterations = 1.5
total cpu time spent up to now is 374.7 secs
total energy = -3574.32866176 Ry
Harris-Foulkes estimate = -3574.32866177 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 38.76 Bohr mag/cell
iteration # 19 ecut= 80.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.92E-12, avg # of iterations = 1.5
total cpu time spent up to now is 392.6 secs
total energy = -3574.32866236 Ry
Harris-Foulkes estimate = -3574.32866177 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 38.76 Bohr mag/cell
iteration # 20 ecut= 80.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.31E-12, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 0.2215 magn: -0.0004 constr: 0.0000
atom: 2 charge: 0.3887 magn: -0.0004 constr: 0.0000
atom: 3 charge: 0.1459 magn: 0.0006 constr: 0.0000
...........
atom: 93 charge: 0.0564 magn: 0.0004 constr: 0.0000
atom: 94 charge: 0.0564 magn: -0.0004 constr: 0.0000
atom: 95 charge: 0.0564 magn: 0.0004 constr: 0.0000
atom: 96 charge: 0.0564 magn: -0.0004 constr: 0.0000
total cpu time spent up to now is 413.1 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.00000000
alpha( 1) = 0.00000000
U( 2) = 4.00000000
alpha( 2) = 0.00000000
atom 81 Tr[ns(na)] (up, down, total) = 4.98183 0.96635 5.94818
spin 1
eigenvalues: 
0.985 0.998 0.999 0.999 1.001
eigenvectors:
0.205 0.012 0.467 0.309 0.008
0.575 0.171 0.105 0.006 0.143
0.006 0.054 0.424 0.410 0.105
0.184 0.571 0.002 0.214 0.029
0.030 0.192 0.002 0.060 0.715
occupations:
0.996 0.005 0.000 -0.003 0.001
0.005 0.991 -0.001 0.005 -0.003
0.000 -0.001 0.999 0.000 0.001
-0.003 0.005 0.000 0.996 0.000
0.001 -0.003 0.001 0.000 1.000
spin 2
eigenvalues: 
0.092 0.109 0.131 0.300 0.333
eigenvectors:
0.006 0.745 0.046 0.012 0.191
0.124 0.075 0.001 0.287 0.513
0.086 0.070 0.608 0.230 0.005
0.571 0.110 0.003 0.092 0.225
0.214 0.000 0.340 0.380 0.066
occupations:
0.155 -0.060 -0.021 0.051 -0.036
-0.060 0.277 -0.039 -0.050 -0.025
-0.021 -0.039 0.166 -0.038 0.048
0.051 -0.050 -0.038 0.167 -0.070
-0.036 -0.025 0.048 -0.070 0.200
atomic mag. moment = 4.015476
atom 82 Tr[ns(na)] (up, down, total) = 0.96635 4.98183 5.94818
spin 1
eigenvalues: 
0.092 0.109 0.131 0.300 0.333
eigenvectors:
0.006 0.745 0.046 0.012 0.191
0.124 0.075 0.001 0.287 0.513
0.086 0.070 0.608 0.230 0.005
0.571 0.110 0.003 0.092 0.225
0.214 0.000 0.340 0.380 0.066
occupations:
0.155 0.060 0.021 0.051 -0.036
0.060 0.277 -0.039 0.050 0.025
0.021 -0.039 0.166 0.038 -0.048
0.051 0.050 0.038 0.167 -0.070
-0.036 0.025 -0.048 -0.070 0.200
spin 2
eigenvalues: 
0.985 0.998 0.999 0.999 1.001
.................
-6.1506 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915
-5.4638 -5.4261 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795
-5.2782 -5.2718 -5.1972 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149
-3.9884 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331
-3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071
-2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721
-2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880
-2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658
-1.6268 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893
-1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209
-0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195
0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855
0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250
1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977
1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053
1.4274 1.4358 1.4941 1.5206 1.5743 1.6436 1.7523 1.7681
1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399
2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264
2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663
2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472
2.8887 2.9200 3.1226 3.1265 5.5252 5.5621 5.5840 5.5862
5.5908 5.6155 5.6449 5.6461 5.6554 5.6579 5.6796 5.6835
6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874
6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771
10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6638
10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268
11.2449 11.3329 11.4499 11.5404 11.5712
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 37420 PWs) bands (ev):
-84.1635 -84.1635 -84.1634 -84.1634 -79.6195 -79.6195 -79.6195 -79.6195
-52.4085 -52.4085 -52.4085 -52.4085 -52.3860 -52.3860 -52.3860 -52.3860
-52.3295 -52.3295 -52.3295 -52.3295 -47.6583 -47.6583 -47.6582 -47.6582
-47.6479 -47.6479 -47.6479 -47.6479 -47.6347 -47.6347 -47.6347 -47.6347
-17.8187 -17.7820 -17.7663 -17.7536 -17.7150 -17.6785 -17.6639 -17.6483
-16.6495 -16.5036 -16.4882 -16.4872 -16.4539 -16.4148 -16.3778 -16.3688
-15.6824 -15.6689 -15.5867 -15.5740 -15.5386 -15.5119 -15.4054 -15.3767
-14.5944 -14.4562 -14.4204 -14.3954 -14.3936 -14.2819 -14.2445 -14.2387
-13.9761 -13.9034 -13.8879 -13.8614 -13.8128 -13.7619 -13.7554 -13.7384
-13.7233 -13.6685 -13.6570 -13.6287 -13.5615 -13.5376 -13.5265 -13.5034
-6.1507 -6.0100 -5.9746 -5.7537 -5.7489 -5.6929 -5.5830 -5.4915
-5.4638 -5.4262 -5.3641 -5.3519 -5.3515 -5.3329 -5.2918 -5.2795
-5.2782 -5.2718 -5.1971 -5.1310 -4.9251 -4.9128 -4.8267 -4.8149
-3.9885 -3.9601 -3.9176 -3.8239 -3.7443 -3.7323 -3.6190 -3.5331
-3.4503 -3.3435 -3.2390 -3.2152 -3.1793 -3.1334 -3.0571 -3.0071
-2.9992 -2.9942 -2.9576 -2.9506 -2.9240 -2.8794 -2.8003 -2.6721
-2.6093 -2.3990 -2.3176 -2.1578 -2.1345 -2.1299 -2.1180 -2.0880
-2.0019 -1.9958 -1.9670 -1.9442 -1.8988 -1.8461 -1.7678 -1.7658
-1.6267 -1.6204 -1.4648 -1.4644 -1.3709 -1.3146 -1.2969 -1.2893
-1.0651 -0.9563 -0.8390 -0.6356 -0.3698 -0.2651 -0.1795 -0.1209
-0.0979 -0.0824 -0.0816 0.0090 0.0106 0.2117 0.2135 0.2195
0.2258 0.3881 0.4109 0.4381 0.4452 0.5491 0.5774 0.5855
0.7251 0.7344 0.7866 0.7983 0.7984 0.8264 0.8884 0.9250
1.0197 1.0488 1.0646 1.1063 1.1142 1.1153 1.1215 1.1977
1.2414 1.2450 1.2483 1.2517 1.2550 1.3231 1.3756 1.4053
1.4274 1.4358 1.4942 1.5205 1.5743 1.6436 1.7523 1.7681
1.7780 1.8048 1.9017 1.9171 2.0213 2.0253 2.0305 2.0399
2.0630 2.1295 2.2009 2.2122 2.2299 2.2892 2.2938 2.3264
2.3487 2.3516 2.3573 2.3775 2.4053 2.4189 2.4447 2.5663
2.6084 2.6110 2.7082 2.7380 2.7565 2.7582 2.8471 2.8472
2.8887 2.9199 3.1226 3.1264 5.5252 5.5621 5.5840 5.5863
5.5908 5.6155 5.6449 5.6462 5.6555 5.6579 5.6796 5.6836
6.2028 6.2194 6.2727 6.3047 6.3640 6.3754 6.4399 6.4874
6.8382 8.3784 8.4746 8.7730 8.8824 8.9521 8.9907 9.5771
10.1566 10.2854 10.3246 10.4288 10.5018 10.5770 10.6200 10.6639
10.7170 10.7483 10.8761 10.8840 10.9615 11.0368 11.0472 11.1268
11.2449 11.3329 11.4499 11.5404 11.5710
the Fermi energy is 3.2355 ev
! total energy = -3574.32866236 Ry
Harris-Foulkes estimate = -3574.32866236 Ry
estimated scf accuracy < 3.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2562.56041226 Ry
hartree contribution = 1464.78176945 Ry
xc contribution = -580.13791183 Ry
ewald contribution = -1896.58030792 Ry
Dispersion Correction = -0.75249209 Ry
Hubbard energy = 0.87642701 Ry
smearing contrib. (-TS) = 0.04426529 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 38.76 Bohr mag/cell
convergence has been achieved in 20 iterations
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
MKL ERROR: Parameter 10 was incorrect on entry to DGEMM .
................

By the way, this error only appear for Norm-conserving pseudopotentials.
Can anyone help me to solve this problem?
Regards,
Shaofeng 
--------------------------------------
Shaofeng Wang, Ph.D of Geochemistry
Environmental Molecular Science Group
Institute of Applied Ecology, Chinese Academy of Sciences
Shenyang, 110016, China
wangshaofeng at iae.ac.cn
www.iae.cas.cn

--------------------------------------
Shaofeng Wang, Ph.D of Geochemistry
Environmental Molecular Science Group
Institute of Applied Ecology, Chinese Academy of Sciences
Shenyang, 110016, China
wangshaofeng at iae.ac.cn
www.iae.cas.cn

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