[Pw_forum] problem with conjugate gradient using CPV
Ravi Kiran
ravikirans.87 at gmail.com
Sun Jul 27 18:05:34 CEST 2014
Dear Quantum espresso users,
I am recently running the CPV code for Nickel in quantum espresso.I am
using the supercell of Nickel which i was able to run for scf
calculations.The problem with CP is it is giving me the error " cg_sub:
missed minimum, case 1, iteration 116"
The code I am using is
&control
calculation='cp'
tstress=.True.,
restart_mode='from_scratch',
prefix='nio',
pseudo_dir = '/home/ras256us/calc/pspot',
outdir = '/home/ras256us/calc/pspot/temp',
ndr=93, ndw=94,
/
&system
ibrav=0,
celldm(1)= 6.65,
nat= 8,
ntyp=1,
nspin = 2,
starting_magnetization(1)=0.5,
tot_magnetization=0.01,
ecutwfc=30.0,
ecutrho=120.0,
input_dft='pbe'
occupations ='ensemble',
smearing ='cs',
degauss = 0.01,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-8,
orthogonalization = 'Gram-Schmidt',
electron_dynamics='cg'
startingwfc = 'random',
ampre = 0.02,
tcg = .true.,
passop= 0.3,
maxiter = 250,
emass_cutoff = 3.00,
conv_thr=1.d-6
n_inner = 2,
lambda_cold = 0.03,
niter_cold_restart = 2,
/
&IONS
ion_dynamics = 'none',
tranp(1) = .TRUE.,
amprp(1) = 0.01
/
&CELL
/
ATOMIC_SPECIES
Ni 1.0 Ni.pz-hgh.UPF
ATOMIC_POSITIONS {crystal}
Ni 0.d0 0.d0 0.d0
Ni 0.5d0 0.5d0 0.d0
Ni 0.5d0 0.d0 0.5d0
Ni 0.d0 0.5d0 0.5d0
Ni 0.5d0 0.d0 0.d0
Ni 0.d0 0.5d0 0.d0
Ni 0.d0 0.d0 0.5d0
Ni 0.5d0 0.5d0 0.5d0
K_POINTS {automatic}
2 2 2 0 0 0
CELL_PARAMETERS
1.0 1.0 0.0
1.0 0.0 1.0
0.0 1.0 1.0
The output is
Program CP v.5.1 starts on 26Jul2014 at 9:49: 0
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 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
Waiting for input...
Reading input from standard input
Message from routine system_checkin :
degauss is not used in CP
Message from routine system_checkin :
starting_magnetization is not used in CP
Warning: card K_POINTS {AUTOMATIC} ignored
Warning: card 2 2 2 0 0 0 ignored
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
Job Title: MD Simulation
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/ras256us/calc/pspot/Ni.pz-hgh.UPF
file type is UPF v.2
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 50
Print out every 10 MD Steps
Reads from unit = 93
Writes to unit = 94
MD Simulation time step = 1.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 1108.18 [AU]
initial cell from CELL_PARAMETERS card
1.00000000 1.00000000 0.00000000
1.00000000 0.00000000 1.00000000
0.00000000 1.00000000 1.00000000
ibrav = 0
alat = 6.65000000
a1 = 6.65000000 6.65000000 0.00000000
a2 = 6.65000000 0.00000000 6.65000000
a3 = 0.00000000 6.65000000 6.65000000
b1 = 0.07518797 0.07518797 -0.07518797
b2 = 0.07518797 -0.07518797 0.07518797
b3 = -0.07518797 0.07518797 0.07518797
omega = 588.15925000
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 250 |
| conv_thr = 0.00000100000 a.u. |
| passop = 0.30000 a.u. |
| niter_cg_restart = 20 |
========================================
ensemble-DFT calculation = T
grand-canonical calculation = F
=====================================
| ensemble-DFT parameters |
=====================================
| ninner = 2 |
| etemp = 0.01000 a.u. |
| ismear = 5 |
| fermi energy = 0.00000 a.u. |
=====================================
Full inner-cycle every: 2 Iterations
With step : 3.000000000000000E-002
Energy Cut-offs
---------------
Ecutwfc = 30.0 Ry, Ecutrho = 120.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 5.8 , Gcutrho = 11.6 Gcuts = 11.6
NOTA BENE: refg, mmx = 0.050000 4800
Orthog. with Gram-Schmidt
Electron dynamics with conjugate gradient
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Local Spin Density calculation
Number of Electron = 79
Spins up = 40, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 39, occupations:
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
WARNING: system charge = 1.000000
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = PBE ( 1 4 3 4 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 24 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 1822.89 (a.u.), 1.00 (amu)
rcmax = 0.50 (a.u.)
0.000000 0.000000 0.000000
6.650000 3.325000 3.325000
3.325000 6.650000 3.325000
3.325000 3.325000 6.650000
3.325000 3.325000 0.000000
3.325000 0.000000 3.325000
0.000000 3.325000 3.325000
6.650000 6.650000 6.650000
Ionic position read from input file
All atoms are allowed to move
Ionic temperature control via nose thermostat
ion dynamics with nose` temperature control:
temperature required = 300.00000 (kelvin)
NH chain length = 1
active degrees of freedom = 24
time steps per nose osc. = 689
nose` frequency(es) = 60.000
the requested type of NH chains is 0
total number of thermostats used 1 0 0
ionic degrees of freedom for each chain 24
nose` mass(es) for chain 1 = 548.394
atom i (in sorted order) is assigned to this thermostat :
1 1 1 1 1 1 1 1
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Volume dynamics with newton equations
Volume dynamics: the temperature is not controlled
Constant PRESSURE Molecular dynamics:
External pressure (GPa) = 0.00
Volume mass = 1108.18
Verbosity: iverbosity = 0
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units
2pi/alat):
1 6.6500 6.6500 0.0000 0.5000 0.5000 -0.5000
2 6.6500 0.0000 6.6500 0.5000 -0.5000 0.5000
3 0.0000 6.6500 6.6500 -0.5000 0.5000 0.5000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 46 46 9 818 818 99
Max 50 50 12 820 820 106
Sum 745 745 187 13107 13107 1639
Tot 373 373 94
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
36 36 36 36 36 3 1 1 16
Array leading dimensions ( nr1x, nr2x, nr3x ) = 36 36 36
Local number of cell to store the grid ( nrxx ) = 3888
Number of x-y planes for each processors:
nr3l = 3 3 3 3 2 2 2 2 2 2
nr3l = 2 2 2 2 2 2
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
36 36 36 36 36 3 1 1 16
Array leading dimensions ( nr1x, nr2x, nr3x ) = 36 36 36
Local number of cell to store the grid ( nrxx ) = 3888
Number of x-y planes for each processors:
nr3sl = 3 3 3 3 2 2 2 2 2 2
nr3sl = 2 2 2 2 2 2
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
6554 409 410 409.62
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
6554 409 410 409.62
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
820 50 53 51.25
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00002 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 0
4 indv= 4 ang. mom= 1
5 indv= 4 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 5 ang. mom= 1
8 indv= 5 ang. mom= 1
9 indv= 5 ang. mom= 1
10 indv= 6 ang. mom= 2
11 indv= 6 ang. mom= 2
12 indv= 6 ang. mom= 2
13 indv= 6 ang. mom= 2
14 indv= 6 ang. mom= 2
dion
0.9049 -0.2991 0.1866 0.0000 0.0000 0.0000
-0.2991 0.7722 -0.4817 0.0000 0.0000 0.0000
0.1866 -0.4817 0.7646 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.4356 -0.0408 0.0000
0.0000 0.0000 0.0000 -0.0408 0.0966 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 -2.9021
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic
dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
spin = 1 nbnd = 40
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
spin = 2 nbnd = 40
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
formf: eself= 638.30765
formf: vps(g=0)= 0.0187247 rhops(g=0)= -0.0163054
formf: sum_g vps(g)= 4.1687037 sum_g rhops(g)= -7.1791382
Delta V(G=0): 0.106828Ry, 2.906937eV
formf: eself= 638.30765
formf: vps(g=0)= 0.0187247 rhops(g=0)= -0.0163054
formf: sum_g vps(g)= 4.1687037 sum_g rhops(g)= -7.1791382
Delta V(G=0): 0.106828Ry, 2.906937eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
cg_sub: missed minimum, case 1, iteration 42
cg_sub: missed minimum, case 3, iteration 55
cg_sub: missed minimum, case 3, iteration 139
cg_sub: missed minimum, case 1, iteration 226
nfi ekinc temph tempp etot enthal econs
econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 0 -225.431979 -225.428183 -225.428183 250
cg_sub: missed minimum, case 1, iteration 34
cg_sub: missed minimum, case 3, iteration 47
cg_sub: missed minimum, case 1, iteration 78
cg_sub: missed minimum, case 1, iteration 83
cg_sub: missed minimum, case 1, iteration 84
cg_sub: missed minimum, case 1, iteration 85
cg_sub: missed minimum, case 1, iteration 89
cg_sub: missed minimum, case 1, iteration 91
cg_sub: missed minimum, case 2, iteration 93
cg_sub: missed minimum, case 1, iteration 95
cg_sub: missed minimum, case 2, iteration 97
cg_sub: missed minimum, case 1, iteration 99
cg_sub: missed minimum, case 1, iteration 103
cg_sub: missed minimum, case 1, iteration 105
cg_sub: missed minimum, case 1, iteration 109
cg_sub: missed minimum, case 1, iteration 111
cg_sub: missed minimum, case 1, iteration 113
cg_sub: missed minimum, case 1, iteration 115
cg_sub: missed minimum, case 2, iteration 117
cg_sub: missed minimum, case 3, iteration 127
cg_sub: missed minimum, case 1, iteration 156
cg_sub: missed minimum, case 3, iteration 199
Step 2 0 -225.473205 -225.469485 -225.469485 250
cg_sub: missed minimum, case 3, iteration 11
cg_sub: missed minimum, case 1, iteration 90
cg_sub: missed minimum, case 1, iteration 152
cg_sub: missed minimum, case 1, iteration 158
cg_sub: missed minimum, case 3, iteration 167
cg_sub: missed minimum, case 3, iteration 239
Step 3 0 -225.837698 -225.836593 -225.836593 250
cg_sub: missed minimum, case 3, iteration 53
cg_sub: missed minimum, case 3, iteration 191
Step 4 0 -225.784387 -225.781008 -225.781008 250
cg_sub: missed minimum, case 3, iteration 3
cg_sub: missed minimum, case 1, iteration 70
cg_sub: missed minimum, case 3, iteration 77
cg_sub: missed minimum, case 3, iteration 131
cg_sub: missed minimum, case 1, iteration 166
cg_sub: missed minimum, case 1, iteration 173
cg_sub: missed minimum, case 1, iteration 175
cg_sub: missed minimum, case 2, iteration 177
cg_sub: missed minimum, case 2, iteration 179
cg_sub: missed minimum, case 1, iteration 181
cg_sub: missed minimum, case 1, iteration 183
cg_sub: missed minimum, case 1, iteration 185
cg_sub: missed minimum, case 1, iteration 187
cg_sub: missed minimum, case 2, iteration 189
cg_sub: missed minimum, case 1, iteration 191
cg_sub: missed minimum, case 1, iteration 193
cg_sub: missed minimum, case 3, iteration 195
cg_sub: missed minimum, case 1, iteration 240
cg_sub: missed minimum, case 1, iteration 248
Step 5 0 -226.027351 -226.024440 -226.024440 250
cg_sub: missed minimum, case 3, iteration 3
cg_sub: missed minimum, case 1, iteration 38
cg_sub: missed minimum, case 1, iteration 44
cg_sub: missed minimum, case 1, iteration 50
cg_sub: missed minimum, case 1, iteration 56
cg_sub: missed minimum, case 1, iteration 100
cg_sub: missed minimum, case 3, iteration 107
cg_sub: missed minimum, case 1, iteration 140
cg_sub: missed minimum, case 3, iteration 153
cg_sub: missed minimum, case 1, iteration 186
Step 6 0 -226.358449 -226.356649 -226.356649 250
cg_sub: missed minimum, case 1, iteration 2
cg_sub: missed minimum, case 1, iteration 26
cg_sub: missed minimum, case 1, iteration 45
cg_sub: missed minimum, case 1, iteration 47
cg_sub: missed minimum, case 1, iteration 49
cg_sub: missed minimum, case 1, iteration 80
cg_sub: missed minimum, case 1, iteration 86
cg_sub: missed minimum, case 1, iteration 91
cg_sub: missed minimum, case 1, iteration 93
cg_sub: missed minimum, case 1, iteration 120
cg_sub: missed minimum, case 3, iteration 133
cg_sub: missed minimum, case 3, iteration 173
cg_sub: missed minimum, case 1, iteration 216
cg_sub: missed minimum, case 1, iteration 246
Step 7 0 -226.863404 -226.862959 -226.862959 250
cg_sub: missed minimum, case 3, iteration 10
cg_sub: missed minimum, case 1, iteration 98
cg_sub: missed minimum, case 1, iteration 130
cg_sub: missed minimum, case 1, iteration 152
cg_sub: missed minimum, case 1, iteration 166
cg_sub: missed minimum, case 3, iteration 173
cg_sub: missed minimum, case 3, iteration 235
cg_sub: missed minimum, case 1, iteration 245
Step 8 0 -228.017386 -228.018966 -228.018966 250
Step 9 0 -227.923587 -227.925368 -227.925368 250
NOTE: eigenvalues are not computed without ortho
Occupations :
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000099
1.000297 0.411547
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000065
1.005168 0.582824
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 10 0 -228.699764 -228.702284 -228.702284 250
cg_sub: missed minimum, case 1, iteration 222
Step 11 0 -229.338033 -229.340696 -229.340696 250
Step 12 0 -229.988377 -229.990986 -229.990986 250
Step 13 0 -230.663079 -230.665310 -230.665310 250
cg_sub: missed minimum, case 1, iteration 177
cg_sub: missed minimum, case 1, iteration 237
Step 14 0 -231.403147 -231.404599 -231.404598 250
cg_sub: missed minimum, case 1, iteration 48
cg_sub: missed minimum, case 1, iteration 144
cg_sub: missed minimum, case 1, iteration 175
cg_sub: missed minimum, case 1, iteration 236
Step 15 0 -232.257622 -232.258164 -232.258163 250
cg_sub: missed minimum, case 1, iteration 110
cg_sub: missed minimum, case 1, iteration 119
cg_sub: missed minimum, case 1, iteration 124
cg_sub: missed minimum, case 1, iteration 128
cg_sub: missed minimum, case 1, iteration 130
cg_sub: missed minimum, case 2, iteration 131
cg_sub: missed minimum, case 1, iteration 132
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cg_sub: missed minimum, case 1, iteration 247
cg_sub: missed minimum, case 1, iteration 248
cg_sub: missed minimum, case 1, iteration 249
Step 16 0 -233.235236 -233.234731 -233.234731 250
cg_sub: missed minimum, case 3, iteration 54
cg_sub: missed minimum, case 1, iteration 70
cg_sub: missed minimum, case 1, iteration 79
cg_sub: missed minimum, case 2, iteration 84
cg_sub: missed minimum, case 1, iteration 85
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Step 19 0 -237.951264 -237.951337 -237.951337 250
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NOTE: eigenvalues are not computed without ortho
Occupations :
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019582
1.037495 0.441811
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000150 1.019474
1.037643 0.443695
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 20 0 -240.066881 -240.067259 -240.067259 250
Step 21 0 -241.979706 -241.977729 -241.977729 250
Step 22 0 -244.053863 -244.049306 -244.049306 250
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Step 23 0 -246.256135 -246.257955 -246.257955 250
Step 24 0 -248.661783 -248.664348 -248.664348 250
Step 25 0 -250.996404 -250.998984 -250.998983 250
Step 26 0 -253.405314 -253.408024 -253.408024 181
newnliinit: recomputing the pseudopotentials tables
Step 27 0 -255.730306 -255.733015 -255.733015 175
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Step 28 0 -257.844701 -257.847371 -257.847371 235
Step 29 0 -259.595128 -259.591985 -259.591985 241
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NOTE: eigenvalues are not computed without ortho
Occupations :
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000003 1.000011 1.000645
1.017583 0.396658
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000001
1.050002 0.535097
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 30 0 -261.162454 -261.163796 -261.163796 250
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Step 33 0 -260.549397 -260.550454 -260.550453 250
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Step 36 0 -253.277754 -253.275174 -253.275174 250
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Step 39 0 -240.678294 -240.680310 -240.680288 250
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NOTE: eigenvalues are not computed without ortho
Occupations :
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004
1.001115 0.599973
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000004 1.000238
1.003859 0.394806
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 40 1 -237.266645 -237.269134 -237.269092 250
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cg_sub: missed minimum, case 1, iteration 249
Step 48 4 -268.149283 -268.150663 -268.150484 250
cg_sub: missed minimum, case 1, iteration 102
Step 49 4 -269.461276 -269.463947 -269.463758 250
* Physical Quantities at step: 50
cg_sub: missed minimum, case 1, iteration 82
NOTE: eigenvalues are not computed without ortho
Occupations :
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006668
1.068678 0.424098
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000001 1.000004 1.006659
1.068645 0.425244
Spin contamination: s(s+1)= 0.65 (Becke) 0.26 (expected)
total energy = -271.69226180917 Hartree a.u.
kinetic energy = 487.43333 Hartree a.u.
electrostatic energy = -509.32392 Hartree a.u.
esr = 0.00003 Hartree a.u.
eself = 638.30765 Hartree a.u.
pseudopotential energy = 113.88707 Hartree a.u.
n-l pseudopotential energy = -302.60399 Hartree a.u.
exchange-correlation energy = -61.08475 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
Eigenvalues (eV), kp = 1 , spin = 2
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00
CELL_PARAMETERS
4.40577754 4.44319314 0.54746092
4.45499228 0.49928954 4.43565830
0.52567993 4.46422058 4.40747942
System Density [g/cm^3] : -0.6239
Center of mass square displacement (a.u.): 2.859804
Total stress (GPa)
1117.58294409 -2257.01356979 -2412.78843980
-2257.01356957 933.70387913 -2345.37626350
-2412.78843934 -2345.37626320 1076.73890117
ATOMIC_POSITIONS
Ni 0.788538E-03 0.725542E-03 0.507342E-03
Ni 0.442425E+01 0.247656E+01 0.249471E+01
Ni 0.247599E+01 0.444520E+01 0.246643E+01
Ni 0.249439E+01 0.246653E+01 0.443505E+01
Ni 0.220353E+01 0.222813E+01 0.263815E+00
Ni 0.222326E+01 0.250369E+00 0.223261E+01
Ni 0.273027E+00 0.221759E+01 0.220398E+01
Ni 0.469763E+01 0.469476E+01 0.469767E+01
ATOMIC_VELOCITIES
Ni 0.132689E-03 0.136572E-03 0.980878E-04
Ni -0.487560E-04 -0.724955E-04 -0.318949E-04
Ni -0.319017E-04 0.688590E-05 -0.137045E-04
Ni -0.149300E-03 -0.130034E-03 -0.100737E-03
Ni 0.525778E-04 0.589791E-04 0.123833E-03
Ni 0.186932E-03 0.117479E-03 0.754487E-04
Ni -0.767412E-04 -0.531815E-04 -0.140790E-04
Ni -0.655006E-04 -0.642048E-04 -0.136954E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.21E+00 1.8926E+00
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 50 5 -271.692262 -271.692242 -271.692044 250
writing restart file: /home/ras256us/calc/pspot/temp/nio_94.save
restart file written in 0.368 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 349.55465 349.55465 (AU)
epot : -413.82354 -413.82354 (AU)
total energy : -243.80016 -243.80016 (AU)
temperature : 0.68442 0.68442 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -243.80045 -243.80045 (AU)
pressure : 813.67589 813.67589 (Gpa)
volume : -324.68431 -324.68431 (AU)
initialize : 3.61s CPU 4.23s WALL ( 1 calls)
main_loop : 1965.82s CPU 1988.72s WALL ( 50 calls)
Called by main_loop:
formf : 0.01s CPU 0.02s WALL ( 51 calls)
move_electro : 1849.27s CPU 1871.38s WALL ( 50 calls)
gram : 285.82s CPU 286.69s WALL ( 26509 calls)
strucf : 0.00s CPU 0.00s WALL ( 51 calls)
calbec : 64.35s CPU 64.66s WALL ( 91632 calls)
Called by move_electrons:
rhoofr : 537.71s CPU 544.94s WALL ( 60119 calls)
vofrho : 433.94s CPU 439.71s WALL ( 60119 calls)
dforce : 295.86s CPU 300.49s WALL ( 1265200 calls)
calphi : 0.18s CPU 0.20s WALL ( 12244 calls)
nlfl : 0.01s CPU 0.01s WALL ( 50 calls)
Small boxes:
Low-level routines:
prefor : 0.23s CPU 0.22s WALL ( 12345 calls)
nlfq : 0.16s CPU 0.17s WALL ( 50 calls)
nlsm1 : 64.24s CPU 64.53s WALL ( 91632 calls)
nlsm2 : 0.23s CPU 0.24s WALL ( 100 calls)
fft : 114.72s CPU 116.68s WALL ( 781547 calls)
ffts : 19.39s CPU 19.42s WALL ( 120238 calls)
fftw : 497.62s CPU 505.57s WALL ( 4935160 calls)
fft_scatter : 388.26s CPU 392.44s WALL ( 5836945 calls)
betagx : 116.04s CPU 116.76s WALL ( 2 calls)
qradx : 0.00s CPU 0.00s WALL ( 2 calls)
gram : 285.82s CPU 286.69s WALL ( 26509 calls)
nlinit : 3.58s CPU 3.70s WALL ( 1 calls)
init_dim : 0.01s CPU 0.05s WALL ( 1 calls)
newnlinit : 116.72s CPU 117.42s WALL ( 51 calls)
from_scratch : 0.02s CPU 0.04s WALL ( 1 calls)
runcg_uspp : 1849.27s CPU 1871.36s WALL ( 50 calls)
inner_loop : 827.98s CPU 840.92s WALL ( 12244 calls)
rotate : 47.21s CPU 47.27s WALL ( 60119 calls)
calcmt : 1.82s CPU 1.86s WALL ( 24438 calls)
pc2 : 32.71s CPU 32.84s WALL ( 36582 calls)
pcdaga2 : 79.28s CPU 79.43s WALL ( 12194 calls)
xminus1 : 0.10s CPU 0.10s WALL ( 24388 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 50 calls)
CP : 32m50.83s CPU 33m14.85s WALL
This run was terminated on: 10:22:14 26Jul2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
--
Thanks
Ravi
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