[Pw_forum] Relaxation error with force=NAN in PWSCF v.5.0.2 (svn rev. 9656)
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu Jan 16 09:17:07 CET 2014
I can't reproduce your problem
P.
On Tue, 2014-01-14 at 11:38 -0600, Ning Shen wrote:
> Hi, PWSCF maters,
>
>
> I am running a test job with Germanane. The lattice information is
> from
> http://pubs.acs.org/doi/abs/10.1021/nn4009406 and I create a supercell
> with it.
>
>
>
> I have tested with unitcell which works fine with attached input file
>
>
> but has problem with supcercell with attached input and output for
> details.
>
>
> Simply speaking, force is Nan while ends properly with converged
> optimization
>
>
> negative rho (up, down): 0.823E+00 0.000E+00
> atom 1 type 1 force = NaN NaN
> NaN
> atom 2 type 2 force = NaN NaN
> NaN
> atom 3 type 1 force = NaN NaN
> NaN
> atom 4 type 2 force = NaN NaN
> NaN
> atom 5 type 1 force = NaN NaN
> NaN
> atom 6 type 2 force = NaN NaN
> NaN
> atom 7 type 1 force = NaN NaN
> NaN
> atom 8 type 2 force = NaN NaN
> NaN
> atom 9 type 1 force = NaN NaN
> NaN
> atom 10 type 2 force = NaN NaN
> NaN
> atom 11 type 1 force = NaN NaN
> NaN
> ...
> atom 63 type 1 force = NaN NaN
> NaN
> atom 64 type 2 force = NaN NaN
> NaN
>
>
> Total force = NaN Total SCF correction =
> 0.000074
>
>
> BFGS Geometry Optimization
>
>
> bfgs converged in 1 scf cycles and 0 bfgs steps
> (criteria: energy < 0.10E-05, force < 0.40E-03)
>
>
> End of BFGS Geometry Optimization
>
>
> The software info is : Program PWSCF v.5.0.2 (svn rev. 9656)
> hardware is : Intel node system (https://www.xsede.org/tacc-stampede
>
>
> I have tested with more k point, like 10 10 1
> or add nosym=true to input file but still the same error.
>
>
> Can you please help me to see what went wrong?
>
>
> Many thanks
>
>
> Leo
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
Program PWSCF v.5.0.2 (svn rev. 10684) starts on 16Jan2014 at 7:16:24
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 & OpenMP), running on 1024 processor cores
Number of MPI processes: 256
Threads/MPI process: 4
R & G space division: proc/nbgrp/npool/nimage = 256
Waiting for input...
Reading input from standard input
Warning: card &IONS ignored
Warning: card ION_DYNAMICS='BFGS' ignored
Warning: card / ignored
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
file Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
ELPA distributed-memory algorithm (size of sub-group: 11* 11 procs)
Found symmetry operation: I + ( -0.5000 0.2500 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 196 65 16 67340 12932 1680
Max 197 66 17 67363 13004 1707
Sum 50371 16807 4315 17242035 3318387 434545
bravais-lattice index = 4
lattice parameter (alat) = 30.6136 a.u.
unit-cell volume = 46871.6798 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 2
number of electrons = 160.00
number of Kohn-Sham states= 96
kinetic-energy cutoff = 65.0000 Ry
charge density cutoff = 780.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
celldm(1)= 30.613561 celldm(2)= 0.000000 celldm(3)= 1.886420
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.886420 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.530105 )
PseudoPot. # 1 for Ge read from file:
/fermi/home/userexternal/pgiannoz/Tests/pseudo/Ge.pbe-kjpaw.UPF
MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1207 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/fermi/home/userexternal/pgiannoz/Tests/pseudo/H.pbe-kjpaw.UPF
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ge 4.00 72.61000 Ge( 1.00)
H 1.00 1.00794 H( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ge tau( 1) = ( 0.3750000 0.0721688 0.9224908 )
2 H tau( 2) = ( 0.3750000 0.0721688 0.8226963 )
3 Ge tau( 3) = ( -0.1250000 0.3608439 0.9639291 )
4 H tau( 4) = ( -0.1250000 0.3608439 1.0637236 )
5 Ge tau( 5) = ( 0.7500001 0.2886752 0.9224908 )
6 H tau( 6) = ( 0.7500001 0.2886752 0.8226963 )
7 Ge tau( 7) = ( 0.2500000 0.5773503 0.9639291 )
8 H tau( 8) = ( 0.2500000 0.5773503 1.0637236 )
9 Ge tau( 9) = ( 0.3750000 0.5051815 0.9224908 )
10 H tau( 10) = ( 0.3750000 0.5051815 0.8226963 )
11 Ge tau( 11) = ( -0.1250000 0.7938567 0.9639291 )
12 H tau( 12) = ( -0.1250000 0.7938567 1.0637236 )
13 Ge tau( 13) = ( 0.6250000 0.5051815 0.9224908 )
14 H tau( 14) = ( 0.6250000 0.5051815 0.8226963 )
15 Ge tau( 15) = ( 0.1250000 0.7938567 0.9639291 )
16 H tau( 16) = ( 0.1250000 0.7938567 1.0637236 )
17 Ge tau( 17) = ( 0.6250000 0.0721688 0.9224908 )
18 H tau( 18) = ( 0.6250000 0.0721688 0.8226963 )
19 Ge tau( 19) = ( 0.1250000 0.3608439 0.9639291 )
20 H tau( 20) = ( 0.1250000 0.3608439 1.0637236 )
21 Ge tau( 21) = ( 0.2500000 0.2886752 0.9224908 )
22 H tau( 22) = ( 0.2500000 0.2886752 0.8226963 )
23 Ge tau( 23) = ( -0.2500000 0.5773503 0.9639291 )
24 H tau( 24) = ( -0.2500000 0.5773503 1.0637236 )
25 Ge tau( 25) = ( 0.0000000 0.1443376 0.9639291 )
26 H tau( 26) = ( 0.0000000 0.1443376 1.0637236 )
27 Ge tau( 27) = ( 0.0000000 0.2886752 0.9224908 )
28 H tau( 28) = ( 0.0000000 0.2886752 0.8226963 )
29 Ge tau( 29) = ( 0.3750000 0.7938567 0.9639291 )
30 H tau( 30) = ( 0.3750000 0.7938567 1.0637236 )
31 Ge tau( 31) = ( 0.2500000 0.7216879 0.9224908 )
32 H tau( 32) = ( 0.2500000 0.7216879 0.8226963 )
33 Ge tau( 33) = ( -0.3750000 0.7938567 0.9639291 )
34 H tau( 34) = ( -0.3750000 0.7938567 1.0637236 )
35 Ge tau( 35) = ( -0.2500000 0.7216879 0.9224908 )
36 H tau( 36) = ( -0.2500000 0.7216879 0.8226963 )
37 Ge tau( 37) = ( 0.1250000 0.0721688 0.9224908 )
38 H tau( 38) = ( 0.1250000 0.0721688 0.8226963 )
39 Ge tau( 39) = ( 0.2500000 0.1443376 0.9639291 )
40 H tau( 40) = ( 0.2500000 0.1443376 1.0637236 )
41 Ge tau( 41) = ( 0.8750001 0.0721688 0.9224908 )
42 H tau( 42) = ( 0.8750001 0.0721688 0.8226963 )
43 Ge tau( 43) = ( 0.7500001 0.1443376 0.9639291 )
44 H tau( 44) = ( 0.7500001 0.1443376 1.0637236 )
45 Ge tau( 45) = ( 0.5000000 0.7216879 0.9224908 )
46 H tau( 46) = ( 0.5000000 0.7216879 0.8226963 )
47 Ge tau( 47) = ( 0.5000000 0.5773503 0.9639291 )
48 H tau( 48) = ( 0.5000000 0.5773503 1.0637236 )
49 Ge tau( 49) = ( 0.5000000 0.1443376 0.9639291 )
50 H tau( 50) = ( 0.5000000 0.1443376 1.0637236 )
51 Ge tau( 51) = ( 0.6250000 0.3608439 0.9639291 )
52 H tau( 52) = ( 0.6250000 0.3608439 1.0637236 )
53 Ge tau( 53) = ( 0.3750000 0.3608439 0.9639291 )
54 H tau( 54) = ( 0.3750000 0.3608439 1.0637236 )
55 Ge tau( 55) = ( 0.5000000 0.2886752 0.9224908 )
56 H tau( 56) = ( 0.5000000 0.2886752 0.8226963 )
57 Ge tau( 57) = ( -0.1250000 0.5051815 0.9224908 )
58 H tau( 58) = ( -0.1250000 0.5051815 0.8226963 )
59 Ge tau( 59) = ( 0.1250000 0.5051815 0.9224908 )
60 H tau( 60) = ( 0.1250000 0.5051815 0.8226963 )
61 Ge tau( 61) = ( 0.0000000 0.7216879 0.9224908 )
62 H tau( 62) = ( 0.0000000 0.7216879 0.8226963 )
63 Ge tau( 63) = ( 0.0000000 0.5773503 0.9639291 )
64 H tau( 64) = ( 0.0000000 0.5773503 1.0637236 )
number of k points= 5 gaussian smearing, width (Ry)= 0.0001
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000
k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.4800000
k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.4800000
k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.4800000
k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.4800000
Dense grid: 17242035 G-vectors FFT dimensions: ( 280, 280, 528)
Smooth grid: 3318387 G-vectors FFT dimensions: ( 160, 160, 308)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.37 Mb ( 1616, 96)
NL pseudopotentials 7.89 Mb ( 1616, 320)
Each V/rho on FFT grid 3.59 Mb ( 235200)
Each G-vector array 0.51 Mb ( 67355)
G-vector shells 0.25 Mb ( 33063)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 18.94 Mb ( 1616, 768)
Each subspace H/S matrix 0.07 Mb ( 69, 69)
Each <psi_i|beta_j> matrix 0.47 Mb ( 320, 96)
Arrays for rho mixing 28.71 Mb ( 235200, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.329508
starting charge 159.97517, renormalised to 160.00000
negative rho (up, down): 3.296E-01 0.000E+00
Starting wfc are 160 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 157.4 secs
per-process dynamical memory: 71.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 5.857E-01 0.000E+00
total cpu time spent up to now is 190.6 secs
total energy = -5288.43015724 Ry
Harris-Foulkes estimate = -5289.08456001 Ry
estimated scf accuracy < 2.00731577 Ry
iteration # 2 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.25E-03, avg # of iterations = 2.0
negative rho (up, down): 8.051E-01 0.000E+00
total cpu time spent up to now is 214.2 secs
total energy = -5288.44028431 Ry
Harris-Foulkes estimate = -5288.53822602 Ry
estimated scf accuracy < 0.27270068 Ry
iteration # 3 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.70E-04, avg # of iterations = 6.8
negative rho (up, down): 8.495E-01 0.000E+00
total cpu time spent up to now is 246.4 secs
total energy = -5288.46977555 Ry
Harris-Foulkes estimate = -5288.47769027 Ry
estimated scf accuracy < 0.01426895 Ry
iteration # 4 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.92E-06, avg # of iterations = 13.6
negative rho (up, down): 8.440E-01 0.000E+00
total cpu time spent up to now is 294.6 secs
total energy = -5288.47309890 Ry
Harris-Foulkes estimate = -5288.48057327 Ry
estimated scf accuracy < 0.01709980 Ry
iteration # 5 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.92E-06, avg # of iterations = 2.2
negative rho (up, down): 8.342E-01 0.000E+00
total cpu time spent up to now is 320.6 secs
total energy = -5288.47408959 Ry
Harris-Foulkes estimate = -5288.47484459 Ry
estimated scf accuracy < 0.00142112 Ry
iteration # 6 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.88E-07, avg # of iterations = 8.2
negative rho (up, down): 8.302E-01 0.000E+00
total cpu time spent up to now is 354.9 secs
total energy = -5288.47438215 Ry
Harris-Foulkes estimate = -5288.47438629 Ry
estimated scf accuracy < 0.00001207 Ry
iteration # 7 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.54E-09, avg # of iterations = 3.4
negative rho (up, down): 8.240E-01 0.000E+00
total cpu time spent up to now is 387.9 secs
total energy = -5288.47438983 Ry
Harris-Foulkes estimate = -5288.47439143 Ry
estimated scf accuracy < 0.00000587 Ry
iteration # 8 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 2.0
negative rho (up, down): 8.226E-01 0.000E+00
total cpu time spent up to now is 413.8 secs
total energy = -5288.47438973 Ry
Harris-Foulkes estimate = -5288.47439093 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 9 ecut= 65.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 2.0
negative rho (up, down): 8.229E-01 0.000E+00
total cpu time spent up to now is 440.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (414599 PWs) bands (ev):
-15.0716 -14.4386 -14.4385 -14.4385 -14.4385 -14.4385 -14.4385 -13.2925
-13.2925 -13.2925 -13.2925 -13.2925 -13.2925 -13.1963 -13.1963 -13.1963
-11.5315 -11.5315 -11.5315 -11.2682 -11.2682 -11.2682 -11.2682 -11.2682
-11.2682 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579 -10.0579 -9.7602
-7.3812 -7.3812 -7.3812 -7.1088 -7.1088 -7.1088 -7.1088 -7.1088
-7.1088 -6.9387 -6.9387 -6.9387 -6.9387 -6.9387 -6.9387 -6.8953
-6.8953 -6.8953 -6.8953 -6.8953 -6.8953 -6.4832 -6.4832 -6.4832
-6.3544 -6.3544 -6.3544 -6.3544 -6.3544 -6.3544 -6.2052 -6.2052
-6.2052 -6.2052 -6.2052 -6.2051 -6.1499 -5.5689 -5.5689 -5.5689
-4.9731 -4.9731 -4.9731 -4.9731 -4.9731 -4.9731 -4.0702 -4.0702
-2.9900 -2.0567 -2.0567 -2.0567 -1.7051 -1.7051 -1.7051 -1.7051
-1.7051 -1.7051 -0.1759 -0.0787 -0.0787 -0.0786 0.2106 0.2106
k = 0.0000 0.2309 0.0000 (414790 PWs) bands (ev):
-15.0457 -14.6622 -14.5370 -14.5370 -14.2923 -14.2923 -14.1740 -13.5934
-13.5934 -13.3111 -13.2841 -13.2841 -13.2064 -13.2064 -12.9823 -12.9823
-11.6027 -11.6027 -11.5065 -11.5065 -11.3937 -11.2937 -11.2937 -10.9385
-10.9385 -10.3288 -10.1948 -10.1948 -9.9738 -9.9738 -9.8906 -9.7622
-7.3912 -7.3732 -7.3732 -7.2275 -7.1962 -7.1962 -7.1843 -7.1843
-7.1307 -7.1307 -7.0997 -7.0997 -6.9557 -6.9557 -6.7488 -6.7488
-6.7439 -6.7439 -6.6517 -6.6517 -6.4946 -6.4946 -6.4896 -6.4826
-6.4826 -6.4588 -6.3414 -6.3414 -6.2571 -6.2395 -6.2395 -6.1944
-6.1944 -6.1873 -6.1873 -6.1663 -6.1506 -5.6913 -5.6913 -5.5435
-5.1932 -5.1932 -5.1774 -4.9643 -4.9643 -4.7431 -4.5002 -4.1292
-2.5765 -2.0459 -1.8518 -1.8518 -1.8373 -1.5889 -1.5783 -1.5783
-1.4492 -1.4492 -0.1524 -0.0497 -0.0497 -0.0327 0.0446 0.0446
k = 0.0000 0.4619 0.0000 (414800 PWs) bands (ev):
-14.9681 -14.8397 -14.5866 -14.5866 -14.1002 -14.1002 -13.8786 -13.8656
-13.8656 -13.5739 -13.2614 -13.2614 -13.2318 -13.2318 -12.7277 -12.7277
-11.8713 -11.8713 -11.4410 -11.4410 -11.3599 -11.3599 -11.0686 -10.6848
-10.6405 -10.6405 -10.3895 -10.3895 -9.9346 -9.9346 -9.8067 -9.7727
-7.4017 -7.3659 -7.3460 -7.3460 -7.2901 -7.2901 -7.2227 -7.2227
-7.2206 -7.2206 -7.1956 -7.1956 -6.8538 -6.8538 -6.6148 -6.6148
-6.5897 -6.5897 -6.5515 -6.5515 -6.4888 -6.4888 -6.4329 -6.4329
-6.3978 -6.3243 -6.3065 -6.3065 -6.2449 -6.2449 -6.2015 -6.2015
-6.1703 -6.1545 -5.9745 -5.9745 -5.9286 -5.9286 -5.8745 -5.5600
-5.5600 -5.4681 -5.3446 -5.1996 -5.0447 -5.0447 -4.5053 -4.2877
-2.0102 -1.9741 -1.9421 -1.6170 -1.3188 -1.3188 -1.1375 -1.1375
-0.9541 -0.9541 -0.6115 -0.6115 -0.5277 -0.5277 -0.0831 -0.0019
k = 0.2000 0.3464 0.0000 (414719 PWs) bands (ev):
-14.9939 -14.7379 -14.7378 -14.3639 -14.3639 -14.0107 -14.0107 -13.8860
-13.5611 -13.5611 -13.4128 -13.4128 -13.1132 -13.0010 -13.0010 -12.6724
-11.9161 -11.6115 -11.6115 -11.5803 -11.2569 -11.2569 -11.0038 -11.0038
-10.6049 -10.5133 -10.5132 -10.1144 -10.1144 -9.8487 -9.8486 -9.7684
-7.3865 -7.3865 -7.3403 -7.3013 -7.3013 -7.2735 -7.2735 -7.2291
-7.2291 -7.2196 -7.1672 -6.9566 -6.9566 -6.9153 -6.7280 -6.7280
-6.6273 -6.5158 -6.5158 -6.5051 -6.4826 -6.4812 -6.4812 -6.4395
-6.4395 -6.3005 -6.3005 -6.2596 -6.2596 -6.2454 -6.2454 -6.1528
-6.1494 -6.1494 -6.1046 -6.1046 -6.0059 -5.9891 -5.6389 -5.6389
-5.3862 -5.3862 -5.3246 -5.3246 -5.0042 -4.7126 -4.7126 -4.2494
-2.1080 -1.8308 -1.8308 -1.6973 -1.6973 -1.3975 -1.3975 -1.3257
-1.0178 -1.0178 -0.5902 -0.5902 -0.1059 0.0190 0.0795 0.0799
k = 0.2000 0.5774 0.0000 (414812 PWs) bands (ev):
-14.8909 -14.8909 -14.7632 -14.3879 -14.1454 -14.1454 -13.8051 -13.8051
-13.7067 -13.7067 -13.4991 -13.4991 -13.0434 -13.0434 -12.8658 -12.4613
-12.1281 -11.7596 -11.6114 -11.6114 -11.1183 -11.1183 -10.8905 -10.8905
-10.7411 -10.7411 -10.3247 -10.3247 -10.0878 -9.8361 -9.7904 -9.7904
-7.3794 -7.3794 -7.3491 -7.3491 -7.3140 -7.3140 -7.2944 -7.2943
-7.2727 -7.2477 -7.0987 -7.0987 -6.8862 -6.8320 -6.7185 -6.6612
-6.5790 -6.5402 -6.5402 -6.4430 -6.4430 -6.3772 -6.3772 -6.3719
-6.3719 -6.3434 -6.3434 -6.3358 -6.3358 -6.2559 -6.1748 -6.1606
-6.1606 -6.1274 -5.8853 -5.8853 -5.7464 -5.7464 -5.6970 -5.6970
-5.6325 -5.6325 -5.5361 -5.5361 -5.3954 -4.7409 -4.4616 -4.4616
-1.7818 -1.7818 -1.6132 -1.6132 -1.2921 -1.2921 -1.2336 -1.2336
-1.1744 -0.6092 -0.6092 -0.4670 -0.4298 -0.4298 -0.1481 -0.1045
the Fermi energy is -3.6086 ev
! total energy = -5288.47439024 Ry
Harris-Foulkes estimate = -5288.47439021 Ry
estimated scf accuracy < 0.00000004 Ry
total all-electron energy = -134372.710530 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2887.29003229 Ry
hartree contribution = 1466.51818368 Ry
xc contribution = -537.75412720 Ry
ewald contribution = 1252.76140102 Ry
one-center paw contrib. = -4582.70981545 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 8.229E-01 0.000E+00
atom 1 type 1 force = 0.00000139 0.00000153 -0.04354997
atom 2 type 2 force = -0.00000149 -0.00000067 0.02593348
atom 3 type 1 force = 0.00000063 0.00000197 0.04354997
atom 4 type 2 force = 0.00000017 -0.00000163 -0.02593348
atom 5 type 1 force = -0.00000202 0.00000044 -0.04354997
atom 6 type 2 force = 0.00000132 -0.00000096 0.02593348
atom 7 type 1 force = -0.00000202 -0.00000044 0.04354997
atom 8 type 2 force = 0.00000132 0.00000096 -0.02593348
atom 9 type 1 force = 0.00000063 -0.00000197 -0.04354997
atom 10 type 2 force = 0.00000017 0.00000163 0.02593348
atom 11 type 1 force = 0.00000139 -0.00000153 0.04354997
atom 12 type 2 force = -0.00000149 0.00000067 -0.02593348
atom 13 type 1 force = -0.00000063 -0.00000197 -0.04354997
atom 14 type 2 force = -0.00000017 0.00000163 0.02593348
atom 15 type 1 force = -0.00000139 -0.00000153 0.04354997
atom 16 type 2 force = 0.00000149 0.00000067 -0.02593348
atom 17 type 1 force = -0.00000139 0.00000153 -0.04354997
atom 18 type 2 force = 0.00000149 -0.00000067 0.02593348
atom 19 type 1 force = -0.00000063 0.00000197 0.04354997
atom 20 type 2 force = -0.00000017 -0.00000163 -0.02593348
atom 21 type 1 force = 0.00000202 0.00000044 -0.04354997
atom 22 type 2 force = -0.00000132 -0.00000096 0.02593348
atom 23 type 1 force = 0.00000202 -0.00000044 0.04354997
atom 24 type 2 force = -0.00000132 0.00000096 -0.02593348
atom 25 type 1 force = 0.00000000 0.00000386 0.04355199
atom 26 type 2 force = 0.00000000 -0.00000116 -0.02593360
atom 27 type 1 force = 0.00000000 0.00000198 -0.04354962
atom 28 type 2 force = 0.00000000 -0.00000197 0.02593330
atom 29 type 1 force = -0.00000334 -0.00000193 0.04355199
atom 30 type 2 force = 0.00000101 0.00000058 -0.02593360
atom 31 type 1 force = -0.00000172 -0.00000099 -0.04354962
atom 32 type 2 force = 0.00000171 0.00000099 0.02593330
atom 33 type 1 force = 0.00000334 -0.00000193 0.04355199
atom 34 type 2 force = -0.00000101 0.00000058 -0.02593360
atom 35 type 1 force = 0.00000172 -0.00000099 -0.04354962
atom 36 type 2 force = -0.00000171 0.00000099 0.02593330
atom 37 type 1 force = 0.00000334 0.00000193 -0.04355199
atom 38 type 2 force = -0.00000101 -0.00000058 0.02593360
atom 39 type 1 force = 0.00000172 0.00000099 0.04354962
atom 40 type 2 force = -0.00000171 -0.00000099 -0.02593330
atom 41 type 1 force = -0.00000334 0.00000193 -0.04355199
atom 42 type 2 force = 0.00000101 -0.00000058 0.02593360
atom 43 type 1 force = -0.00000172 0.00000099 0.04354962
atom 44 type 2 force = 0.00000171 -0.00000099 -0.02593330
atom 45 type 1 force = 0.00000000 -0.00000386 -0.04355199
atom 46 type 2 force = 0.00000000 0.00000116 0.02593360
atom 47 type 1 force = 0.00000000 -0.00000198 0.04354962
atom 48 type 2 force = 0.00000000 0.00000197 -0.02593330
atom 49 type 1 force = 0.00000000 -0.00000051 0.04354781
atom 50 type 2 force = 0.00000000 -0.00000032 -0.02593255
atom 51 type 1 force = 0.00000044 0.00000026 0.04354781
atom 52 type 2 force = 0.00000028 0.00000016 -0.02593255
atom 53 type 1 force = -0.00000044 0.00000026 0.04354781
atom 54 type 2 force = -0.00000028 0.00000016 -0.02593255
atom 55 type 1 force = 0.00000000 0.00000000 -0.04354934
atom 56 type 2 force = 0.00000000 0.00000000 0.02593298
atom 57 type 1 force = -0.00000044 -0.00000026 -0.04354781
atom 58 type 2 force = -0.00000028 -0.00000016 0.02593255
atom 59 type 1 force = 0.00000044 -0.00000026 -0.04354781
atom 60 type 2 force = 0.00000028 -0.00000016 0.02593255
atom 61 type 1 force = 0.00000000 0.00000051 -0.04354781
atom 62 type 2 force = 0.00000000 0.00000032 0.02593255
atom 63 type 1 force = 0.00000000 0.00000000 0.04354934
atom 64 type 2 force = 0.00000000 0.00000000 -0.02593298
Total force = 0.286726 Total SCF correction = 0.000128
Writing output data file SL_GeH.save
init_run : 153.83s CPU 153.83s WALL ( 1 calls)
electrons : 289.82s CPU 289.82s WALL ( 1 calls)
forces : 42.42s CPU 42.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 12.19s CPU 12.19s WALL ( 1 calls)
potinit : 19.51s CPU 19.51s WALL ( 1 calls)
Called by electrons:
c_bands : 199.90s CPU 199.90s WALL ( 9 calls)
sum_band : 37.69s CPU 37.69s WALL ( 9 calls)
v_of_rho : 10.87s CPU 10.87s WALL ( 10 calls)
newd : 36.69s CPU 36.69s WALL ( 10 calls)
mix_rho : 0.71s CPU 0.71s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 1.61s CPU 1.61s WALL ( 100 calls)
cegterg : 193.15s CPU 193.15s WALL ( 45 calls)
Called by *egterg:
h_psi : 130.45s CPU 130.45s WALL ( 262 calls)
s_psi : 4.74s CPU 4.74s WALL ( 262 calls)
g_psi : 3.90s CPU 3.90s WALL ( 212 calls)
cdiaghg : 34.47s CPU 34.47s WALL ( 257 calls)
Called by h_psi:
add_vuspsi : 4.97s CPU 4.97s WALL ( 262 calls)
General routines
calbec : 6.04s CPU 6.04s WALL ( 312 calls)
fft : 13.26s CPU 13.26s WALL ( 167 calls)
ffts : 0.14s CPU 0.14s WALL ( 19 calls)
fftw : 121.52s CPU 121.53s WALL ( 30098 calls)
interpolate : 0.80s CPU 0.80s WALL ( 19 calls)
davcio : 0.06s CPU 0.06s WALL ( 5 calls)
Parallel routines
fft_scatter : 42.17s CPU 42.17s WALL ( 30284 calls)
PAW routines
PAW_pot : 1.07s CPU 1.07s WALL ( 10 calls)
PAW_symme : 0.01s CPU 0.01s WALL ( 19 calls)
PWSCF : 8m18.45s CPU 8m18.45s WALL
This run was terminated on: 7:24:42 16Jan2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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