[Pw_forum] EXX calculation error

[Dong Hyun Jung]

Hi Quantum espresso users,

I have tried to calculate CuPc crystal using EXX.
Testing EXX with examples was successful. So, I believe that the compilation
has no problem.
However, when I apply EXX to CuPc system, there happens a segmentation fault
error. Looking into the code, I found that the problem is related to the
function exxenergy2. In more detail, the program stops at this loop,
                   vc = 0.D0
                   do ig=1,ngm
                       vc = vc + fac(ig) * x1 * &
                                abs( rhoc(nls(ig)) + CONJG(rhoc(nlsm(ig)))
)**2
                       vc = vc + fac(ig) * x2 * &
                                abs( rhoc(nls(ig)) - CONJG(rhoc(nlsm(ig)))
)**2
                   end do
ngm is 22873 and when ig=5547, it does not go any more.
Please help me to get over this problem.

The following is the input.
In this input, cutoff energy 35 Ryb is just a test.

Thank you in advance.

&control
 calculation='scf'
 pseudo_dir = '/opt/espresso-4.1/pseudo/' ,
 wfcdir = '/scratch/dhjung-CuPc-alpha-35-1527',
 disk_io = 'default' ,
 restart_mode='from_scratch',
 verbosity = 'high' ,
/
&system
 ibrav=14
 celldm(1)=7.158
 celldm(2)=3.4174
 celldm(3)=3.1765
 celldm(4)=-0.010057
 celldm(5)=-0.08916
 celldm(6)=-0.0152757
 input_dft='pbe0'
 nat=57
 ecutwfc=35.
 ecutrho=360.
 ntyp=4
 occupations='smearing'
 degauss=0.0037
 smearing='gauss'
 nspin=2
 starting_magnetization(1) = 0
 starting_magnetization(2) = 0
 starting_magnetization(3) = 0
 starting_magnetization(4) = 1
 london=.true.
 london_rcut = 150
 london_s6 = 0.75
/
&electrons
 electron_maxstep = 200,
 conv_thr = 2.0D-8 ,
 startingpot = 'file' ,
 startingwfc = 'file'
 mixing_mode = 'local-TF',
 mixing_beta = 0.5 ,
 diagonalization = 'david' ,
 diago_david_ndim = 10,
/
ATOMIC_SPECIES
 C   12.0109996796   06-C.GGA.fhi.UPF
 H   1.0080000162   01-H.GGA.fhi.UPF
 N   14.0067        N_MT_PBE.psp.UPF
Cu   63.546        29-Cu.GGA.fhi.UPF
K_POINTS gamma
#K_POINTS {automatic}
#5 2 2  1 1 1
ATOMIC_POSITIONS {crystal}
H        0.077236869   0.557967715   0.205802347
H        0.622277732  -0.351874750   0.255041514
H        0.915455135  -0.336197783   0.450150538
H       -0.183589645   0.450533766   0.043780800
H        0.410056523   0.476275521   0.367695525
H        0.975977982  -0.166011421   0.546947230
H        0.750172668  -0.006016814   0.450382392
H        0.503401122   0.284727572   0.370768689
H       -0.077236869  -0.557967715  -0.205802347
H       -0.622277732   0.351874750  -0.255041514
H       -0.915455135   0.336197783  -0.450150538
H        0.183589645  -0.450533766  -0.043780800
H       -0.410056523  -0.476275521  -0.367695525
H       -0.975977982   0.166011421  -0.546947230
H       -0.750172668   0.006016814  -0.450382392
H       -0.503401122  -0.284727572  -0.370768689
C        0.404451638  -0.015164950   0.223690256
C        0.026344575   0.309332907   0.116186809
C       -0.031388984   0.415466464   0.114340625
C        0.110975543   0.474357100   0.205921665
C        0.300538589   0.427730304   0.297758200
C        0.355176667   0.321232990   0.300258344
C        0.216875201   0.262706147   0.207857356
C        0.229789269   0.152910153   0.180865003
C        0.567554581  -0.090671317   0.300044092
C        0.727712507  -0.081213108   0.408679372
C       -0.073446432   0.227107735   0.035445577
C        0.851513756  -0.170855207   0.461570503
C        0.815181944  -0.267584478   0.406478164
C        0.653244082  -0.277156748   0.297801234
C        0.529601926  -0.187358064   0.245141443
C        0.342719615  -0.168879141   0.136243221
C       -0.404451638   0.015164950  -0.223690256
C       -0.026344575  -0.309332907  -0.116186809
C        0.031388984  -0.415466464  -0.114340625
C       -0.110975543  -0.474357100  -0.205921665
C       -0.300538589  -0.427730304  -0.297758200
C       -0.355176667  -0.321232990  -0.300258344
C       -0.216875201  -0.262706147  -0.207857356
C       -0.229789269  -0.152910153  -0.180865003
C       -0.567554581   0.090671317  -0.300044092
C       -0.727712507   0.081213108  -0.408679372
C        0.073446432  -0.227107735  -0.035445577
C       -0.851513756   0.170855207  -0.461570503
C       -0.815181944   0.267584478  -0.406478164
C       -0.653244082   0.277156748  -0.297801234
C       -0.529601926   0.187358064  -0.245141443
C       -0.342719615   0.168879141  -0.136243221
N        0.390000831   0.084712273   0.249222416
N        0.053782089   0.134509668   0.076913452
N        0.273070103  -0.064716699   0.126123111
N       -0.255196800   0.243833544  -0.062198110
N       -0.390000831  -0.084712273  -0.249222416
N       -0.053782089  -0.134509668  -0.076913452
N       -0.273070103   0.064716699  -0.126123111
N        0.255196800  -0.243833544   0.062198110
Cu       0.000000000   0.000000000   0.000000000

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dong Hyun Jung, Ph. D
Chief Scientist

Insilicotech Co. Ltd.
A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam,
Gyeonggi-Do, 463-943, Korea
Tel. +82-31-728-0443 Fax. +82-31-728-0444
dhjung at insilicotech.co.kr
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~